ALBERT

Beschreibung:    The sublimation of glycyl-L-α-alanine (Gly-Ala), L-α-alanyl-L-α-alanine (Ala-Ala), and DL-α-alanyl-DL-α-valine (Ala-Val) aliphatic dipeptides is studied by electron ionization mass spectrometry in combination with Knudsen effusion. The temperature range in which substances sublime as monomer molecular forms is determined. Enthalpies of sublimation Δ s H °( T ) are determined for Gly-Ala, Ala-Ala, and Ala-Val. It is shown that the enthalpy of sublimation of dipeptides increases with an increase in the side hydrocarbon radical. The unknown Δ s H °(298) values for 17 amino acids and nine dipeptides are estimated using the proposed “structure-property” correlation model, in which the geometry and electron characteristics of molecules are used as structural descriptors. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 457-462 DOI 10.1134/S0036024412030065 Authors V. G. Badelin, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia E. Yu. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia A. V. Krasnov, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia V. V. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia N. I. Giricheva, Ivanovo State University, Ivanovo, 153025 Russia A. V. Girichev, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Beschreibung:    The acid-base properties of metal acetylacetonates and chromatographic sorbents on the basis of Chromaton N with deposited combined stationary phases from polyethylene glycol (PEG 20M) and nickel(II) and iron(III) acetylacetonates have been investigated by means of pH measurement and Hammett indicator adsorption. The change of the acid-base state of the surface of Chromaton N depending on the nature of a metal of the modifying additive, the complex structure, and the deposition method has been demonstrated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 463-467 DOI 10.1134/S0036024412030272 Authors Yu. G. Slizhov, Tomsk State University, Tomsk, 634050 Russia T. N. Matveev, Tomsk State University, Tomsk, 634050 Russia T. S. Minakova, Tomsk State University, Tomsk, 634050 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Beschreibung:    The properties of the porous polymer Dowex L-285, modified by 5-hydroxy-6-methyluracil, are investigated by means of gas chromatography. It is found that the modification leads to a considerable increase in the sorption activity of the porous polymer with respect to both polar and nonpolar molecules. It is shown that each type of cavities in the supramolecular structure of 5-hydroxy-6-methyluracil contributes to the adsorption and thermodynamic properties of the modified adsorbent. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 475-478 DOI 10.1134/S0036024412030132 Authors V. Yu. Gus’kov, Bashkir State University, Ufa, 450074 Russia S. P. Ivanov, Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia R. A. Khabibullina, Bashkir State University, Ufa, 450074 Russia R. R. Garafutdinov, Institute of Biochemistry and Genetics, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia F. Kh. Kudasheva, Bashkir State University, Ufa, 450074 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Beschreibung:    In this research a new idea for prediction of ultimate sizes of bimetallic nanocomposites synthesized in water-in-oil microemulsion system is proposed. In this method, by modifying Tabor Winterton approximation equation, an effective Hamaker constant was introduced. This effective Hamaker constant was applied in the van der Waals attractive interaction energy. The obtained effective van der Waals interaction energy was used as attractive contribution in the total interaction energy. The modified interaction energy was applied successfully to predict some bimetallic nanoparticles, at different mass fraction, synthesized in microemulsion system of dioctyl sodium sulfosuccinate (AOT)/isooctane. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 2014-2017 DOI 10.1134/S003602441213002X Authors Alireza Salabat, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Hassan Saydi, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    Densities, viscosities, refractive indices and ultrasonic velocities of the binary mixtures of acetophenone with ethyl acetate were measured over the entire mole fractions at 303.15, 313.15, and 323.15 K. From the experimental results, excess molar volumes V E , viscosity deviation Δ η , refractive index deviation Δ n D , deviations in isentropic compressibility Δκ s and excess intermolecular free length Δ L f are calculated. The viscosity values were fitted to the models of Krishnan-Laddha and McAllister. The thermophysical properties under study were fit to the Jouyban-Acree model. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. The data obtained fitted with the values correlated by the corresponding models very well. The results are interpreted in terms of molecular interactions occurring in the solution. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1947-1952 DOI 10.1134/S0036024412130195 Authors K. Saravanakumar, Department of Chemical Engineering, Sathyabama University, Chennai, 600119 India R. Baskaran, Department of Chemical Engineering, St. Joseph’s College of Engineering, Chennai-119, India T. R. Kubendran, Department of Chemical Engineering, A.C. College of Technology, Anna University, Chennai, 600025 India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    The solubilities in the KCl-MgCl 2 -H 2 O system were determined at 50 and 75°C and the phase diagrams and the diagram of refractive index vs composition were plotted. Two invariant point, three univariant curves, and three crystallization zones, corresponding to potassium chloride, hexahydrate (MgCl 2 · 6H 2 O) and double salt (KCl · MgCl 2 · 6H 2 O) showed up in the phase diagrams of the ternary system, The mixing parameters θ K, Ca and Ψ K, Ca, Cl and equilibrium constant K sp were evaluated in KCl-MgCl 2 -H 2 O system by least-squares optimization procedure, in which the single-salt Pitzer parameters of KCl and MgCl 2 β (0) , β (1) , β (2) , and C ϕ were directly calculated from the literature. The results obtained were in good agreement with the experimental data. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1930-1935 DOI 10.1134/S0036024412130146 Authors Ji-min Yang, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Jing Peng, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Yu-xia Duan, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Chong Tian, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Mei Ping, Experimental Centre, Linyi University, Linyi, 276005 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    The insertion reactions of the germylenoid H 2 GeClMgCl with RH (R = F, OH, NH 2 ) have been studied by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G( d , p ) level of theory. The calculated results indicate that all the mechanisms of the three insertion reactions are identical to each other. The QCISD/6-311++G( d , p )//B3LYP/6-311+G( d , p ) calculated potential energy barriers for the three insertion reactions of R = F, OH, and NH 2 are 164.62, 193.30, and 200.73 kJ mol −1 , and the reaction energies for the three reactions are −57.46, −35.65, and −22.22 kJ mol −1 , respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F 〉 H-OH 〉 H-NH 2 . In THF solvent the insertion reactions get more difficult than in gas phase. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1969-1973 DOI 10.1134/S0036024412130225 Authors Wen-Zuo Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Yu-Wei Pei, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Jian-Bo Cheng, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Qing-Zhong Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Bao-An Gong, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    The gas-phase reaction of palladium atom with acetone is investigated using density functional theory. Geometries and energies of the reactants, intermediates, and products involved are calculated. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of an η 2 -CH 3 COCH 3 -metal complex, followed by C-O, C-H, and C-C activation. These reactions can lead to four different products (PdO + C 3 H 6 , PdCH 2 COCH 3 + H, PdCH 2 + CH 3 CHO, and PdCOCH 2 + CH 4 ). The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1982-1990 DOI 10.1134/S0036024412130092 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    In this paper, biomimetic synthesis of calcium carbonate (CaCO 3 ) in the presence of biomolecules of two vegetables-tomato and capsicum is investigated. Scanning electron microscopy and X-ray powder diffractometry were used to characterize the CaCO 3 obtained. The biomolecules in the extracts of two vegetables are determined by UV-vis or FTIR. The results indicate that a mixture of calcite and vaterite spheres constructed from small particles is produced with the extract of tomato, while aragonite rods or ellipsoids are formed in the presence of extract of capsicum. The possible formation mechanism of the CaCO 3 crystals with tomato biomolecules can be interpreted by particle-aggregation based non-classical crystallization laws. The proteins and/or other biomolecules in tomato and capsicum may control the formation of vaterite and aragonite crystals by adsorbing onto facets of them. Content Type Journal Article Category Biophysical Chemistry Pages 2071-2075 DOI 10.1134/S003602441213016X Authors Long Chen, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Wang-Hua Xu, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Ying-Guo Zhao, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Yan Kang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Shao-Hua Liu, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Zai-Yong Zhang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    The Er 3+ :Y 3 Al 5 O 12 , an upconversion luminescence agent, which is able to transform the visible light to ultraviolet light, was synthesized by nitrate-citric acid method. And then, a novel photocatalyst, Er 3+ :Y 3 Al 5 O 12 /ZnO composites, was prepared by ultrasonic dispersing and liquid boil method. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the structural morphology and surface properties of the Er 3+ :Y 3 Al 5 O 12 /ZnO. Azo Fuchsine dye was selected as target organic pollutant to inspect the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO. The key parameters affecting the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO, such as Er 3+ :Y 3 Al 5 O 12 content, heat-treatment temperature and heat-treatment time, were studied. In addition, the effects of dye initial concentration, Er 3+ :Y 3 Al 5 O 12 /ZnO amount and solar light irradiation time were also reviewed, as well as the photocatalytic activity in degradation of other organic dyes were compared. It was found that the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO was much superior to pure ZnO under the same conditions. Thus, the Er 3+ :Y 3 Al 5 O 12 /ZnO is a useful photocatalyst for the wastewater treatment because it can efficiently utilize solar light by converting visible light into ultraviolet light. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2049-2056 DOI 10.1134/S0036024412130262 Authors L. N. Yin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. M. Kong, College of Pharmacy, Liaoning University, Shenyang, 110036 P. R. China Y. Zhai, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Zhang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    In this work, we report the formation of leaf-like ZnO nanoflakes by anodization of zinc foil in a mixture of ammonium sulfate and sodium hydroxide electrolytes under various applied voltage and concentration of sodium hydroxide. The morphology and structure of ZnO nanoflakes were investigated by field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy and X-ray diffraction analysis. In addition, the photocatalytic activity of the prepared nanoflakes zinc oxide was evaluated in the photodegradation of organic dye methylene blue (MB) solution under UV irradiation. It was found that zinc oxide prepared under high concentration of sodium hydroxide and high voltage showed better performance in the photodegradation of methylene blue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2041-2048 DOI 10.1134/S0036024412130171 Authors Muhammad Akhyar Farrukh, Department of Chemistry, GC University Lahore, Lahore, 54000 Pakistan Chin-Kiat Thong, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Rohana Adnan, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Mohd Amirrul Kamarulzaman, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Beschreibung:    The ethylene glycol-1,4-dioxane system is studied by means of differential scanning calorimetry over a wide range of temperatures (−90 to 25°C) and is found to be a simple eutectic with the eutectic point at 10 mol % of dioxane (−16.5°C). Unlike a water-dioxane system, in which the clathrate with dioxane: H 2 O = 1: 34 ratio is formed, the observed phase diagram showed no evidence of clathrate formation, due presumably to its hydrogen bond geometry and the intermolecular interaction properties of ethylene glycol. Content Type Journal Article Category Short Communications Pages 1745-1746 DOI 10.1134/S0036024412110234 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. R. Kiselev, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119071 Russia S. V. Makaev, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    The solubility of atmospheric oxygen in solutions of surfactants of different natures at 293 K and pH 8 is determined by gas chromatography. It is found that additives of nonionic surfactants decrease the oxygen content in the solution in the premicellar region and increase its solubility in the micellar region. It is shown that, for anionic surfactants, a decrease in the solubility of O 2 is observed over the entire concentration range. Content Type Journal Article Category Short Communications Pages 1753-1755 DOI 10.1134/S0036024412110088 Authors G. V. Chistyakova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. A. Koksharov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia T. V. Vladimirova, Ivenergo, Ivanovo, 153326 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    It was shown that after partial dehydration occurs a simultaneous condensation of four mol of initial monomer Gd(NO 3 ) 3 · 6H 2 O into a tetramer Gd 4 O 4 (NO 3 ) 4 . The heterocycle containing 4 gadolinium atoms gradually loses N 2 O 5 and, through the formation of unstable oxynitrates, is transformed into Gd 2 O 3 . The interatomic distances and angles were calculated using the molecular mechanics method. The comparison of the potential energies of consecutive oxyphosphates permitted an evaluation of their stability. The models of intermediate oxynitrates represent a reasonably good approximation to the real structures and a proper interpretation of experimental data. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 1659-1663 DOI 10.1134/S0036024412110180 Authors P. P. Melnikov, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil V. A. Nascimento, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil L. Z. Zanoni Consolo, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    A dimensionless complex containing the surface free energy of a crystal-liquid interface γ, and the entropy jump, temperature, and density of a crystal phase is described using the phenomenology of thermodynamic similarity; this complex remains constant at the melting line. It is demonstrated that the complex refines the result obtained by Skripov and Faizullin in [6] and enables us to estimate the temperature dependence of γ. Our calculations show that the surface free energy of the crystal-liquid interface of normally melting compounds is a monotonically increasing function of temperature. Content Type Journal Article Category Short Communications Pages 1763-1765 DOI 10.1134/S0036024412110040 Authors V. G. Baidakov, Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    Thermodynamic parameters are determined for the adsorption of vapors of hydrocarbons and polar compounds of different structure on carbon adsorbent modified by a monomolecular layer of heptakis (2,3,6-tri- O -benzoyl)-β-cyclodextrin. The effect of the structure and polarity of organic compounds on adsorption onto an adsorbent support with a chiral macrocyclic modifier are considered. Content Type Journal Article Category Short Communications Pages 1769-1772 DOI 10.1134/S0036024412110155 Authors K. A. Kopytin, Samara State University, Samara, 443011 Russia S. Yu. Kudryashov, Samara State University, Samara, 443011 Russia N. G. Gerasimova, Samara State University, Samara, 443011 Russia L. A. Onuchak, Samara State University, Samara, 443011 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    A thermodynamic variation of the Lindemann criterion for the vaporization of metals is proposed. It is shown that the critical amplitude of vibrations of atoms at the boiling point averages 1.42 bond lengths. Close values of interatomic distances result from the Vinet universal equation for the atomization of metals under the action of high temperatures (1.48) and negative pressures (1.50). The last value corresponds to the Van der Waals distances between metal atoms. Content Type Journal Article Category Short Communications Pages 1759-1762 DOI 10.1134/S0036024412110052 Authors S. S. Batsanov, Institute of Structural Macrokinetics and Problems of Materials Science, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    Samples of composite nanomaterials obtained by the thermal treatment of mixtures of MoO 3 nano-dispersed powder and ultrafine powder of Mo with precipitate from removing iron from groundwater are studied by means of X-ray diffraction and infrared spectroscopy. The structure of these samples (phase composition, average crystallite size, microdistortions (microstresses) of their crystal lattices, and certain texture parameters) are determined. It is suggested that under certain conditions, shells from the nanoparticles of Mo and/or MoO 3 are formed on the surface of sediment particles, preventing the identification of iron-containing phases. Estimates are made of the sorption activity of some materials with respect to carbon monoxide (CO). Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1689-1696 DOI 10.1134/S0036024412110210 Authors L. Yu. Novoselova, Institute of Petroleum Chemistry, Siberian Branch, Russian Academy of Sciences, Tomsk, 634021 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    A table for determining the first derivatives of thermodynamic parameters is proposed. The table differs from the familiar Suvorov table in that the five dimension parameters are replaced with four dimensionless thermodynamic parameters. Content Type Journal Article Category Short Communications Pages 1747-1750 DOI 10.1134/S003602441211009X Authors V. P. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia N. A. Kalyaeva, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia A. V. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    The conjugated diffusion transport of amino acid and mineral salt through a profiled sulfo group cation exchange membrane that simulates the extraction of amino acid from wash waters of microbiological production containing mineral components not used in synthesis is studied. The competitive nature of the conjugation of flows resulting in a decrease in the rate of the mass transfer of components and their separation factor is established from a comparative analysis of experimental data on the diffusion transfer of phenylalanine and sodium chloride in the form of hydrogen from individual and mixed solutions through a profiled sulfo group cation exchange membrane. The range of concentrations and the ratio of components in solution corresponding to the effective separation of phenylalanine and sodium chloride are determined. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 1726-1731 DOI 10.1134/S0036024412110271 Authors V. I. Vasil’eva, Voronezh State University, Voronezh, 394006 Russia E. A. Vorob’eva, Voronezh State University, Voronezh, 394006 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Beschreibung:    We investigate the properties of the radial distribution of energy deposited by ions, calculated using a random walk approach, which is an important analytical tool for solving transport problems. This investigation is motivated by the desire to understand the range of applicability of the random walk approximation for problems related to radiation damage assessment. We study the radial dose at small and moderate distances and compare our results to the results of Monte Carlo simulations. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30213-3 Authors E. Surdutovich, Department of Physics, Oakland University, Rochester, 48309 Michigan, USA A.V. Solov’yov, Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 9

Beschreibung:    We observed a strong change in the frequency of coherent THz phonons from 1.4 to 4.6 THz under tight focusing (NA ~ 0.4) of intense femtosecond laser radiation (~ 10 13 W/cm 2 ) ignited the plasma within a bulk of quartz. Strong frequency shifts are caused by local heating of a microvolume (4 × 4 × 60 μ m 3 ) up to the temperature close to the α - β phase transition (846 K) of quartz. The effective target heating and coherent phonon excitation are provided via a laser-induced plasma. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30048-x Authors F.V. Potemkin, Faculty of Physics and International Laser Centre, Moscow State University, 119991 Moscow, Russia P.M. Mikheev, Faculty of Physics and International Laser Centre, Moscow State University, 119991 Moscow, Russia Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 9

Beschreibung:    This paper investigates mode dynamics, operation characteristics and signal distortions associated with sinusoidal modulation of semiconductor lasers. The study is based on intensive integrations of the multimode rate equation model of semiconductor lasers over wide ranges of the modulation frequency and depth. The rate equations take into account both spectral symmetric and asymmetric suppressions of modal gain. The higher harmonic distortions as well as the half harmonic distortion associated with the period doubling effect are investigated. The study is applied to both cases of single-mode and multimode oscillations of the non-modulated laser. The obtained results showed that the modulated signal has six distinct waveforms depending on the modulation conditions; three types have continuous periodic waveforms and the others have periodic pulsing waveforms. The modulated laser is found to oscillate in a single mode under weak modulation where the modulated signal is continuous, whereas the pulsing signals are associated with multimode oscillation. The higher harmonic distortions of single-mode laser are lower than those of two-mode lasers, and become serious at modulation frequencies around the relaxation oscillation frequency. These distortions are highest when the laser output is pulsating and the pulses are superposed by relaxation oscillations. Content Type Journal Article Category Regular Article Pages 1-9 DOI 10.1140/epjd/e2012-30229-7 Authors M. Ahmed, Department of Physics, Faculty of Science, King Abdulaziz University, 80203 Jeddah, Saudi Arabia M. Yamada, Division of Electrical Engineering and Computer Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, 920-1192 Kanazawa, Japan Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 9

Beschreibung:    We consider the population transfer process in a Λ -type atomic medium of unequal oscillator strengths by stimulated Raman adiabatic passage via bright-state (b-STIRAP) taking into account propagation effects. Using both analytic and numerical methods we show that the population transfer efficiency is sensitive to the ratio q p / q s of the transition oscillator strengths. We find that the case q p 〉 q s is more detrimental for population transfer process as compared to the case where q p ≤ q s . For this case it is possible to increase medium dimensions while permitting efficient population transfer. A criterion determining the interaction adiabaticity in the course of propagation process is found. We also show that the mixing parameter characterizing the population transfer propagates superluminally. Content Type Journal Article Category Regular Article Pages 1-9 DOI 10.1140/epjd/e2012-30216-0 Authors G.G. Grigoryan, Institute for Physical Research, NAS of Armenia, 0203 Ashtarak, Armenia C. Leroy, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Université de Bourgogne, 21078 Dijon Cedex, France Y. Pashayan-Leroy, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Université de Bourgogne, 21078 Dijon Cedex, France L. Chakhmakhchyan, Institute for Physical Research, NAS of Armenia, 0203 Ashtarak, Armenia S. Guérin, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Université de Bourgogne, 21078 Dijon Cedex, France H.R. Jauslin, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Université de Bourgogne, 21078 Dijon Cedex, France Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    With the help of Babinet principle, an analytical expression for the self-healing of Bessel beam is derived by using the Gaussian absorption function to describe the obstacle. Based on the analytical expression, the self-healing properties of Bessel beam are studied. It shows that Bessel beam has the ability to reconstruct its beam shape disturbed by an obstacle. However, during the self-healing process, not only the intensity of the beam behind the obstacle but also the other part will be affected by the obstruction. Meanwhile, the highlight spot, which intensity is larger than that without the obstacle will appear, and the size and strength of the highlight spot is determined by the size of the obstacle. From the change of Poynting vector and Babinet principle, the physical interpretations for the self-healing ability, the effects of the obstruction on the other part and the appearance of highlight spot are given. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30343-6 Authors X. Chu, School of Sciences, Zhejiang Agriculture and Forestry University, Lin’an, 311300 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    We propose a test for the circular Unruh effect using certain atoms – fluorine and oxygen. For these atoms the centripetal acceleration of the outer shell electrons implies an effective Unruh temperature in the range 1000–2000 K. This range of Unruh temperatures is large enough to shift the expected occupancy of the lowest energy level and nearby energy levels. In effect the Unruh temperature changes the expected pure ground state, with all the electrons in the lowest energy level, to a mixed state with some larger than expected occupancy of states near to the lowest energy level. Examining these atoms at low background temperatures and finding a larger than expected number of electrons in low lying excited levels, beyond what is expected due to the background thermal excitation, would provide experimental evidence for the Unruh effect. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2012-30387-6 Authors N. Rad, Physics Department, CSU Fresno, 93740 Fresno, CA, USA D. Singleton, Physics Department, CSU Fresno, 93740 Fresno, CA, USA Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    The anti standard-ordered distribution function is calculated in the Paul trap. We show that the real part of the ground state distribution function can take negative values in phase space, which reveals the non-classical nature of this system. This negativity is absent in its Wigner counterpart. The physical behaviour of this non-classicality resembles the uncertainty principle. Content Type Journal Article Category Regular Article Pages 1-4 DOI 10.1140/epjd/e2012-30192-3 Authors S. Talebi Motlagh, Material and Energy Research Center (MERC), P.O. Box 14155-4777, Tehran, Iran F. Taati-Asil, Material and Energy Research Center (MERC), P.O. Box 14155-4777, Tehran, Iran Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    By use of the recently presented two measures, the indivisibility and the backflow of information, we study the non-Markovianity of the dynamics for a two-level system interacting with a zero-temperature structured environment without using rotating wave approximation (RWA). In the limit of weak coupling between the system and its reservoir, and by expanding the time-convolutionless (TCL) generator to the forth order with respect to the coupling strength, the time-local non-Markovian master equation for the reduced state of the system is derived. Under the secular approximation, the exact analytic solution is obtained and the sufficient and necessary conditions for the indivisibility and the backflow of information for the system dynamics are presented. In the more general case, we investigate numerically the properties of the two measures for the case of Lorentzian reservoir. Our results show the importance of the counter-rotating terms to the short-time-scale non-Markovian behavior of the system dynamics, further expose the relation between the two measures and their rationality as non-Markovian measures. Finally, the complete positivity of the dynamics of the considered system is discussed. Content Type Journal Article Category Regular Article Pages 1-10 DOI 10.1140/epjd/e2012-30354-3 Authors H.S. Zeng, Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Department of Physics, Hunan Normal University, Changsha, 410081 P.R. China N. Tang, Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Department of Physics, Hunan Normal University, Changsha, 410081 P.R. China Y.P. Zheng, Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Department of Physics, Hunan Normal University, Changsha, 410081 P.R. China T.T. Xu, Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, and Department of Physics, Hunan Normal University, Changsha, 410081 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    Multiconfiguration Dirac-Fock (MCDF) method was employed to calculate the ionization potentials, ionic radii, excitation energies and oscillator strengths for neptunium ions. In the calculations, main valence correlation effects, Breit interaction and QED effects were taken into account. The good consistency with other available theoretical values demonstrates the validity of the present calculations. These theoretical results therefore can be used to predict some physicochemical properties of Np and its oxides. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30321-0 Authors W.D. Zhou, Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070 P.R. China C.Z. Dong, Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070 P.R. China Q.M. Wang, Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070 P.R. China X.L. Wang, Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070 P.R. China I.A. Saber, Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, 730070 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    In this paper, we study the dynamics of quantum discord and entanglement of two identical two-level atoms A and B coupled with two spatially separate single-mode high- Q cavities a and b in cavity QED, respectively. Making use of geometrical depiction of quantum discord and entanglement of formation (EoF), we show that there exists quantum discord sudden death (DSD) as well as entanglement sudden death (ESD) and the time interval of DSD is shorter than that of ESD in the presented quantum system. In addition, the rate of decreasing of quantum discord is slower than that of entanglement. We have shown that the amount of quantum discord and entanglement and the relative ordering between quantum discord and quantum entanglement depend on the purity p in the presented quantum system. And we have also shown that quantum discord and entanglement of the qubits AB can transfer to the cavities ab and vice versa. Moreover, the transfer of quantum discord is independent of the purity p but that of quantum entanglement is dependent of the purity p . Surprisingly, the sudden changes of quantum discord of qubits and cavities are observed when the initial states of qubits are mixed. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30384-9 Authors T. Wu, School of Physics & Material Science, Anhui University, Hefei, 230039 P.R. China L. Ye, School of Physics & Material Science, Anhui University, Hefei, 230039 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung: .   We used quantum Fisher information (QFI) to distinguish quantum chaotic and regular dynamics in Dicke model. The QFI, which reflects the geometric properties of a state in parameter space, characterizes the sensitivity of the state with respect to SU(2) rotations. With numerical computation we found that, quantum dynamics in chaotic and regular cases are well distinguished by QFI, especially in the long-time evolution, where the QFI in the chaotic situation is evidently larger than that in regular one, i.e. the chaotic nature enhances the sensitivity of the system, as expected usually. We also plotted the time-averaged QFI in phase space, and found a good quantum-classical correspondence. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30197-x Authors L.J. Song, Department of Physics, School of Science, Changchun University, Changchun, 130022 P.R. China J. Ma, Zhejiang Institute of Modern Physics, Department of Physics, Zhejiang University, Hangzhou, 310027 P.R. China D. Yan, Department of Physics, School of Science, Changchun University, Changchun, 130022 P.R. China X.G. Wang, Zhejiang Institute of Modern Physics, Department of Physics, Zhejiang University, Hangzhou, 310027 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   We report here the first preliminary results of our limiter biasing experiments performed in the HT-7 tokamak. For this study, a limiter biasing system was designed, constructed and installed on the HT-7 tokamak. When a positive voltage was applied to the poloidal limiter, we observed a significant improvement in gross global particle confinement, as confirmed by the associated changes of the ratio between the line-averaged electron density and the Halpha radiation level. A significant decrease in the ECE emission and significant increases in the plasma density, XUV bolometer emission and soft X-ray (SXR) emission are also observed. Furthermore the amplitude of Magnetohydrodynamic activity can be totally suppressed when a large enough biasing is applied to the limiter in the phases of current flat-top, current ramp-down and disruptions. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30283-1 Authors H.W. Lu, Department of Applied Physics, Donghua University, Shanghai, 201620 P.R. China J.R. Luo, Department of Applied Physics, Donghua University, Shanghai, 201620 P.R. China F.C. Zhong, Department of Applied Physics, Donghua University, Shanghai, 201620 P.R. China X.J. Zha, Department of Applied Physics, Donghua University, Shanghai, 201620 P.R. China L.Q. Hu, Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 P.R. China HT-7 Team, Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   Electron collisions with C 2 H 5 OH are studied up to impact energies of 10 eV using several theoretical models. Calculated differential cross sections suggest that the extrapolation to low angles used to extend experimental data and hence give integral cross sections significantly underestimates the large, dipole-driven forward scattering cross section. An improved set of values for the rotationally-unresolved elastic cross section is proposed; the corresponding rotationally resolved cross sections are also presented. Static exchange plus polarisation calculations find a very broad shape resonance in each of the 2 A′ and 2 A′′ symmetries in the 7 eV collision region however no resonance at lower energies, in qualitative agreement with the interpretation of some but not all dissociative electron attachment measurements. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2012-30200-8 Authors M.M. Fujimoto, Department of Physics and Astronomy, University College London, Gower St., WC1E 6BT, London, UK W.J. Brigg, Department of Physics and Astronomy, University College London, Gower St., WC1E 6BT, London, UK J. Tennyson, Department of Physics and Astronomy, University College London, Gower St., WC1E 6BT, London, UK Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   A mechanism of double strand breaking in DNA due to the action of two electrons is considered. These are the electrons produced in the vicinity of DNA molecules due to ionization of water molecules with a consecutive emission of two electrons, making such a mechanism possible. The transport of secondary electrons, including the additional electrons, is studied in relation to the assessment of radiation damage due to incident ions. This work is a stage in the inclusion of double ionization events into the multiscale approach to ion-beam cancer therapy. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30180-7 Authors E. Surdutovich, Department of Physics, Oakland University, Rochester, Michigan 48309, USA A.V. Solov’yov, Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   The extension of the periodic system into various new areas is investigated. Experiments for the synthesis of superheavy elements and the predictions of magic numbers are reviewed. Further on, investigations on hypernuclei and the possible production of antimatter-clusters in heavy-ion collisions are reported. Various versions of the meson field theory serve as effective field theories at the basis of modern nuclear structure and suggest structure in the vacuum which might be important for the production of hyper- and antimatter. Content Type Journal Article Category Regular Article Pages 1-10 DOI 10.1140/epjd/e2012-30188-y Authors W. Greiner, Frankfurt Institute for Advanced Studies, J.W. Goethe-Universität, 60438 Frankfurt am Main, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   The transport coefficients of Earth atmosphere in equilibrium, in wide temperature and pressure ranges, have been calculated using collision integrals derived in a phenomenological approach, accounting also for resonant processes contributions. This approach could be a valuable tool in the calculation of complete data sets for complex mixtures, including interactions hardly handled in the accurate multi-potential methods. A systematic comparison with transport coefficients obtained using an old data set, widely used in literature, has been carried out to estimate the reliability of the proposed approach in evaluating transport cross sections. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30147-8 Authors A. D’Angola, Dipartimento di Ingegneria e Fisica dell’Ambiente, Università della Basilicata, Via dell’Ateneo Lucano, 10, 85100 Potenza, Italy G. Colonna, CNR-IMIP Bari, Via Amendola 122/D, 70126 Bari, Italy A. Bonomo, Dipartimento di Ingegneria e Fisica dell’Ambiente, Università della Basilicata, Via dell’Ateneo Lucano, 10, 85100 Potenza, Italy D. Bruno, CNR-IMIP Bari, Via Amendola 122/D, 70126 Bari, Italy A. Laricchiuta, CNR-IMIP Bari, Via Amendola 122/D, 70126 Bari, Italy M. Capitelli, CNR-IMIP Bari, Via Amendola 122/D, 70126 Bari, Italy Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   The mass corrections to the bound state energies of the three-body muonic molecular ions ppμ, pdμ, ptμ, ddμ, dtμ and ttμ are determined numerically from the results of highly accurate computations. The total energies and some other bound state properties of these ions are evaluated to very high accuracy for the bound S ( L  = 0) −  , P ( L  = 1) − and D ( L  = 2)-states. In these highly accurate calculations we used the most recent and accurate masses of particles m p , m d , m t and m μ known from high energy experiments. We also investigate some bound state properties of the muonic molecular ions. In particular, we determine the hyperfine structure splittings of the ground states of the pdμ,ptμ and dtμ ions. In these calculations we used our highly accurate expectation values of the interparticle delta-functions obtained in recent computations. The corresponding hyperfine structure splittings, e.g., Δ 12  = 1.3400149 × 10 7  MHz and Δ 23  = 3.3518984 × 10 7  MHz for the ptμ ion, can directly be measured in modern experiments. Analogous hyperfine structure splittings are evaluated to very high accuracy for all five bound S ( L  = 0)-states in the three symmetric muonic molecular ions: ppμ, ddμ and ttμ . Content Type Journal Article Category Regular Article Pages 1-11 DOI 10.1140/epjd/e2012-30272-4 Authors A.M. Frolov, Department of Chemistry University of Western Ontario, London, Ontario N6H 5B7, Canada Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   High Vacuum thermal evaporation was used to grow germanium islands on the silicon substrate covered by silicon oxide. The Ge nano-islands were formed by thermal annealing at different temperatures from 500 °C to 700 °C. Formation of islands was studied by various analytical techniques. The thickness of Ge layer was determined by rutherford backscattering spectroscopy (RBS). Also, combined with channeling technique, the composition and probable contaminants during synthesis processes were investigated. To explore the islands size and shape, both atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM) were used. Then the topographical images of surfaces were studied by AFM. The outcome of experimental evaluations of growth mechanism has indicated that with increasing the annealing temperature up to 700 °C, Ge islands were appeared from a uniform layer. Moreover, the statistical assessments of surfaces have shown that the nano-island’s sizes can be varied from several hundred nanometers to 30 nm by growing the annealing temperature. The reduction of the size along with an increase of the number of nano-islands after each thermal treatment is a major factor to prohibit us from seeing their clear images in AFM. The possibility of running statistical estimation on islands, instead, is the powerful tool of extracting and probing the distribution and the shape of Ge island’s peak in AFM images. Content Type Journal Article Category Regular Article Pages 1-4 DOI 10.1140/epjd/e2012-20570-2 Authors E. Lotfi, Department of Physic, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran A. Ghaderi, Young Researchers Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran S. Solaymani, Harsin Branch, Islamic Azad University, Harsin, Iran B. Arghavani Nia, Department of Physics, Islamic Azad University, Kermanshah Branch, Kermanshah, Iran A. Baghizadeh, Van de Graaff Laboratory, Physics Department, Nuclear Science and Technology Research Institute, Tehran, Iran D. Agha-Aligol, Van de Graaff Laboratory, Physics Department, Nuclear Science and Technology Research Institute, Tehran, Iran M.R. Hantehzadeh, Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran, Iran A. Hodaei, Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran, Iran Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   Copper clusters experience a shape variation from layered to compact at the aggregation number of N  = 16. Based on an extensive search for the structures of the low-lying neutral and charged isomers of Cu 16 clusters, we address in this study the challenge in a structure search for clusters at shape-variation sizes, which arises from the structural diversity of the low-lying isomers. In order to reduce the bias on the structures with different shapes, a multi-step approach with a large number of candidates is applied to screen the structure pools which are necessarily larger than usual structure search of other sizes. In addition to the previously reported layered and compact structures, a third kind of structure, which can be recognized as a hybrid of layered and compact structures, is identified. Moreover, one of these hybrid structures is predicted to be most stable among the isomers. These hybrid structures not only bridge the structural and electronic properties of the distinct layered and compact structures, but also help understand the growth pattern of copper clusters. A set of new structures of anionic and cationic Cu 16 isomers is also presented, starting from the newly established structure pool. The computed properties based on the identified neutral and ionic ground-state structures agree well with the available experimental data. Content Type Journal Article Category Regular Article Pages 1-8 DOI 10.1140/epjd/e2012-30209-y Authors W.H. Zhu, Institute of Atomic and Molecular Physics Sichuan University, Chengdu, 610065 P.R. China F. Yang, Institute of Atomic and Molecular Physics Sichuan University, Chengdu, 610065 P.R. China Q. Zeng, Institute of Atomic and Molecular Physics Sichuan University, Chengdu, 610065 P.R. China M.L. Yang, Institute of Atomic and Molecular Physics Sichuan University, Chengdu, 610065 P.R. China K.A. Jackson, Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859, USA Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung: .   We propose a scheme to preserve quantum correlations in a dissipative superconducting qubit system, which consists of two noninteracting dissipative superconducting flux qubits, each driven by a time-dependent magnetic field. We investigate the influence of the initial states and the time-dependent magnetic fields on the dynamics of quantum correlations between the two flux qubits. It is shown that the quantum correlations between the two qubits can be improved in the Markovian regime and well preserved in the non-Markovian regime by applying the time-dependent magnetic fields. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30105-6 Authors Y.Q. Zhang, Department of Mathematics and Physics, North China Electric Power University, Beijing, 102206 P.R. China Q.L. He, School of Physics and Electronics, Guizhou Normal University, Guiyang, 550001 P.R. China Q.X. Mu, Department of Mathematics and Physics, North China Electric Power University, Beijing, 102206 P.R. China J.C. Liu, Department of Mathematics and Physics, North China Electric Power University, Beijing, 102206 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung:    We study the effects of an extra static magnetic field, coupling with one of the two entangled spin-1/2 particles, on Berry phases and entanglement of the adiabatic eigensatates of the system, while the other spin interacts with a rotating magnetic field satisfying the adiabatic condition. This static magnetic field can be used for controlling the Berry phases and the entangled state of the system. The relation of the Berry phases and entanglement to Dzyaloshinski-Moriya interaction, coupling coefficient, and the magnetic fields are also investigated. The results demonstrate a close relationship between the Berry phases and pairwise entanglement (as measured by the so-called entanglement of formation). We show that reversing the sign of the static magnetic field can cause exchanges of the Berry phases and entanglement between the adiabatic states. It is illustrated that the geometric phases and entanglement are good indicators to detect the convergence of the levels and each convergence of levels corresponds to abrupt changes in the Berry phases and entanglement. Content Type Journal Article Category Regular Article Pages 1-11 DOI 10.1140/epjd/e2012-30085-5 Authors M. Amniat-Talab, Physics Department, Faculty of Sciences, Urmia University, P.B. 165, Urmia, Iran H. Rangani Jahromi, Physics Department, Faculty of Sciences, Urmia University, P.B. 165, Urmia, Iran Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 8

Beschreibung:    The existence and stability of defect solitons in optical lattices with parity-time (PT) symmetric defect are reported. For positive or zero defects, in-phase solitons and out of phase solitons can exist stably in the semi-infinite gap and the first gap, respectively. For negative defects, in-phase solitons can be stable in both the semi-infinite gap and the first gap, whereas out of phase solitons are unstable in the first gap. For in-phase solitons with positive defect in the semi-infinite gap and negative defect in the first gap, there exists a cutoff point of the propagation constant below which the defect solitons vanish. The imaginary parts of the PT-symmetric defect potentials deeply affect the stability of solitons. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-30408-6 Authors S. M. Hu, Department of Physics, Guangdong University of Petrochemical Technology, Maoming, 525000 P.R. China W. Hu, Laboratory of Photonic Information Technology, South China Normal University, Guangzhou, 510631 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    We explore the global and local condensate and superfluid (SF) fractions in a system of a few hard core (HC) bosons ( N = 8 and N = 40) trapped inside a combined harmonic optical cubic lattice (CHOCL) in continuous space at T = 0 K. The local condensate fraction (CF) is computed for individual lattice wells by separating the one-body density matrix (OBDM) of the whole system into components at the various lattice sites. Then each “lattice-site” component is diagonalized to find its eigenvalues. The eigenvalues are obtained by a method presented earlier [J.L. DuBois, H.R. Glyde, Phys. Rev. A 63 , 023602 (2001)]. The effects of overlap between the condensates in the lattice wells on the CF in one well is also investigated. The SF fraction (SFF) is calculated for N = 40 only by using the diffusion formula of Pollock and Ceperley [Phys. Rev. B 36 , 8343 (1987)]. Our chief result is an opposing behavior of the global and local CF and SFF with increasing lattice wave vector k . In addition, the CF in a lattice well is enhanced by the overlap with its neighbor wells beyond the result when the overlap is neglected. The global SF is depleted with a rise of the repulsion between the bosons, yet at very strong interaction superfluidity is still present. The global CF remains almost constant with increasing HC repulsion. Content Type Journal Article Category Regular Article Pages 1-15 DOI 10.1140/epjd/e2012-30371-2 Authors Asaad R. Sakhel, Faculty of Engineering Technology, Applied Sciences Department, Al-Balqa Applied University, 11134 Amman, Jordan Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    We demonstrate that a kind of highly excited state of strongly attractive Hubbard model, named of Fermi super-Tonks-Girardeau state, can be realized in the spin-1/2 Fermi optical lattice system by a sudden switch of interaction from the strongly repulsive regime to the strongly attractive regime. In contrast to the ground state of the attractive Hubbard model, such a state is the lowest scattering state with no pairing between attractive fermions. With the aid of Bethe-ansatz method, we calculate energies of both the Fermi Tonks-Girardeau gas and the Fermi super-Tonks-Girardeau state of spin-1/2 ultracold fermions and show that both energies approach to the same limit as the strength of the interaction goes to infinity. By exactly solving the quench dynamics of the Hubbard model, we demonstrate that the Fermi super-Tonks-Girardeau state can be transferred from the initial repulsive ground state very efficiently. This allows the experimental study of properties of Fermi super-Tonks-Girardeau gas in optical lattices. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-30163-8 Authors L. Wang, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190 P.R. China Z. H. Xu, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190 P.R. China S. Chen, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 10

Beschreibung:    We theoretically study the formation of the steady state multiple dark photovoltaic spatial solitons in the photovoltaic photorefractive crystal under open-circuit conditions. The results indicate that the initial dark notch width at the entrance face of the crystal is a key parameter for generating an even (or odd) number sequence of multiple dark photovoltaic solitons. The dark notch is generated from a phase or amplitude discontinuity in the center of the input beam. If the initial width of the dark notch is small, only a fundamental soliton or a Y-junction soliton is generated. As the initial width of the dark notch is increased, the dark notch tends to split into an odd (or even) number of multiple dark photovoltaic solitons, realizing a progressive transition from a lower-order soliton to the higher-order multiple solitons. When the multiple dark photovoltaic solitons are generated, the separations between adjacent dark solitons become smaller. Solitons pairs become progressively wider and less visible as their transverse distance from the central dark soliton increases and they move away from each other as they propagate in the photorefractive nonlinear crystal. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20560-4 Authors Y. H. Zhang, Xi’an Technological University, Xi’an, 710032 P.R. China K. Q. Lu, State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academic of Sciences, Xi’an, 710119 P.R. China J. B. Guo, State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academic of Sciences, Xi’an, 710119 P.R. China K. H. Li, State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academic of Sciences, Xi’an, 710119 P.R. China B. Y. Liu, Xi’an Technological University, Xi’an, 710032 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    We present a theoretical analysis of aliasing noises that might appear in cold atom Mach-Zehnder interferometers used for the measurement of various physical quantities. We focus more specifically on single cold atom gyroscopes. To evaluate the level of aliasing noises, we have developed a model based on the power spectral densities of the different identified noise sources as input parameters and which makes use of a servo-loop to realize a precise measurement of the rotation rate. The model allows one to take into account different modes of operation, like a continuous as well as a pulsed or even a multi-ball operation. For monokinetic atoms, we show that the intermodulation noise can be completely filtered out with a continuous mode of operation and an optimum modulation scheme for any modulation frequency but also with a pulsed operation however only for specific launching frequencies. In the case of a real continuous atomic beam having a velocity distribution, it comes out that a high attenuation can be reached which indicates clearly the potential stability improvement that can be expected from a continuous operation. Content Type Journal Article Category Regular Article Pages 1-14 DOI 10.1140/epjd/e2012-20401-6 Authors A. Joyet, Laboratoire Temps-Fréquence (LTF), Université de Neuchâtel, 2000 Neuchâtel, Switzerland G. Di Domenico, Laboratoire Temps-Fréquence (LTF), Université de Neuchâtel, 2000 Neuchâtel, Switzerland P. Thomann, Laboratoire Temps-Fréquence (LTF), Université de Neuchâtel, 2000 Neuchâtel, Switzerland Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    A neutral loop (NL) discharge has been implemented in the linear plasma device VINETA with three different antenna configurations. Radial profile measurements of the electron density, temperature and floating potential are performed at various neutral loop radii and compared to single particle simulations. Local density maxima are observed near the NL, for which several mechanisms have been proposed. The measured temperature profiles do not support the model of a thermal heating process, whereas the floating potential profiles corroborate the assumption of a locally enhanced induction current. Content Type Journal Article Category Regular Article Pages 1-4 DOI 10.1140/epjd/e2012-20542-6 Authors A. von Stechow, Max-Planck-Institut für Plasmaphysik, Wendelsteinstraße 1, 17491 Greifswald, Germany O. Grulke, Max-Planck-Institut für Plasmaphysik, Wendelsteinstraße 1, 17491 Greifswald, Germany T. Klinger, Max-Planck-Institut für Plasmaphysik, Wendelsteinstraße 1, 17491 Greifswald, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    The state-independent quantum violation of non-contextual realist models has been demonstrated both theoretically and experimentally for any two-qubit state using suitable choices of nine product observables and six different measurement setups. In this paper, for the separable states, a considerable simplification of such a demonstration is achieved by formulating a scheme that requires only five product observables and two different measurement setups. Content Type Journal Article Category Regular Article Pages 1-4 DOI 10.1140/epjd/e2012-20165-y Authors A. K. Pan, LPTM (CNRS Unité 8089), Université de Cergy-Pontoise, 95302 Cergy-Pontoise Cedex, France D. Home, CAPSS, Department of Physics, Bose Institute, Salt Lake, 700091 Kolkata, India Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    In this work, the coupled-channel optical method (CCOM) is implemented in a study of positron-rubidium (Rb) scattering at intermediate and high energies. The CCOM provides a realistic calculation for positron-atom scattering where the ab-initio optical potential accounts for the omitted continuum effect in the scattering system. The integral, positronium (Ps) formation and total cross sections are compared to experimental and other theoretical data where available. Content Type Journal Article Category Regular Article Pages 1-8 DOI 10.1140/epjd/e2012-20621-8 Authors J. H. Chin, Institute of Mathematical Sciences, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia K. Ratnavelu, Institute of Mathematical Sciences, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia Y. Zhou, Natural Science Research Center, The Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin, 150080 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    Metallic alloy clusters at equilibrium display an inhomogeneous stress field which may contribute to the chemical ordering and segregation properties. We use the example of cuboctahedral and icosahedral Au-Pd clusters with the same size to compare these properties in systems displaying moderately and highly inhomogeneous stress fields. Metropolis Monte Carlo simulations in the semi-grand canonical ensemble are used with an empirical potential to predict equilibrium configurations. Pressure maps are used to estimate stress on each atom. It is found that when the stress field is moderately inhomogeneous, ordering is dominantly driven by thermodynamic forces. In icosahedral clusters, ordering is found to be the consequence of a balance where thermodynamic forces and mechanical stress may conflict or reinforce each other. Order-disorder transitions are smoother in the systems with higher stress inhomogeneity and it is conjectured that, in icosahedral clusters, disorder may nucleate in the central core. Content Type Journal Article Category Regular Article Pages 1-8 DOI 10.1140/epjd/e2012-20689-0 Authors B. Zhu, Physique des Solides Irradiés et des Nanostructures CP234, Université Libre de Bruxelles, Bd du Triomphe, 1050 Bruxelles, Belgium M. Hou, Physique des Solides Irradiés et des Nanostructures CP234, Université Libre de Bruxelles, Bd du Triomphe, 1050 Bruxelles, Belgium Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    The focus of this work has been on the pre-breakdown phenomena and the breakdown characteristics of N 2 gas in a sphere-plane gap under various impulse voltages. Both electrical and optical experimental investigation methods were used. Following parameters were considered: gas pressure range from 0.2 to 0.6 MPa, electric field utilization factor of the electrode configuration 71%, positive and negative impulse waveforms with the rise time of 500 ns, 1.2  μ s and 180  μ s. The observed discharge processes before the breakdown through the light emission images by the ICCD camera are in good agreement with the streamer mechanism. Under both polarity stresses, discharges are initially concentrated around the tip of the sphere and later pointing towards the earth electrode. However, negative streamers are thinner and more diffuse. As expected, the breakdown voltages for negative polarity are lower than those for positive polarity regardless of the gas pressure and shape of the applied impulse voltage. The breakdown voltage is increased with shortening the rise time of pulse waveforms. As a substitute for SF 6 , N 2 gas under pressures above 0.3 MPa can reach the standard rated withstand voltage for 24 kV C-GIS. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20544-4 Authors X. F. Gao, Department of Electrical Engineering, Shanghai Jiaotong University, Shanghai, 200030 P.R. China F. Li, School of Electric Power and Automation Shanghai University of Electric Power, Shanghai, 200090 P.R. China X. W. Li, Department of Electrical Engineering, Shanghai Jiaotong University, Shanghai, 200030 P.R. China D. M. Xiao, Department of Electrical Engineering, Shanghai Jiaotong University, Shanghai, 200030 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    Magnetic-field-free measurements of the absolute total cross sections (TCS) for positron-neon scattering have been performed. In the energy range of 9–15 eV, the present results are larger than those of the other groups except for the Toronto group. Content Type Journal Article Category Regular Article Pages 1-2 DOI 10.1140/epjd/e2012-20624-5 Authors K. Nagumo, Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, 162-8601 Tokyo, Japan Y. Nitta, Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, 162-8601 Tokyo, Japan M. Hoshino, Department of Materials and Life Sciences, Sophia University, 7-1 Kioicho, Chiyoda-ku, 102-8554 Tokyo, Japan H. Tanaka, Department of Materials and Life Sciences, Sophia University, 7-1 Kioicho, Chiyoda-ku, 102-8554 Tokyo, Japan Y. Nagashima, Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, 162-8601 Tokyo, Japan Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    We have performed an extensive experimental study of dissociative electron attachment (DEA) to CF 3 Cl. Exploiting the recently developed velocity slice imaging technique, we have recorded both angular distributions and kinetic energy release of the product fragment anions of Cl − and F − . The DEA process is dominated by the formation of resonances the symmetry of which have been explored and compared with earlier measurements. A new resonance has been identified in the F − formation channel. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2012-20690-7 Authors F. H. Ómarsson, Science Institute, University of Iceland, Dunhaga 3, 107 Reykjavík, Iceland O. Ingólfsson, Science Institute, University of Iceland, Dunhaga 3, 107 Reykjavík, Iceland N. J. Mason, Department of Physics and Astronomy, The Open University, Walton Hall, MK7 6AA Milton Keynes, UK E. Krishnakumar, Tata Institute of Fundamental Resarch, Homi Bhabha Road, Colaba, 400005 Mumbai, India Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The wake potential induced by a swift nonrelativistic ion has been studied theoretically for a random stopping medium consisting of quantal-harmonic-oscillator atoms. The primary purpose has been to study the influence of atomic binding on the frequently-studied wake potential in a Fermi gas. Quantitative comparisons at constant plasma frequency and increasing oscillator frequency show a gradual decrease in wavelength and a slight decrease in amplitude of the oscillatory part of the wake potential, as well as a systematic decrease in screening of the near-field next to the projectile. These findings can be expected on the basis of the Drude-Lorentz formula for the effective resonance frequency. We find a distinct dependence of the induced potential on the ion charge as long as the plasma frequency exceeds the oscillator frequency. In the opposite case of a dominating oscillator frequency we find little difference between the field induced by a point charge and that by a neutral atom. As an application area we briefly discuss the proximity effect in the energy loss of molecular ions. We find that the polarization wake modifies the proximity effect, in contrast to the frequently-expressed view that it causes the proximity effect. Content Type Journal Article Category Regular Article Pages 1-11 DOI 10.1140/epjd/e2012-20761-9 Authors A. Schinner, Institut für Experimentalphysik, Johannes Kepler Universität, 4040 Linz-Auhof, Austria P. Sigmund, Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230 Odense M, Denmark Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung: Erratum to: Classical approach in atomic physics Content Type Journal Article Category Erratum Pages 1-1 DOI 10.1140/epjd/e2012-30042-4 Authors E. A. Solov’ev, Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russia Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    Total cross section for single electron-impact ionization of cisplatin (H 6 N 2 Cl 2 Pt) molecule has been calculated with the binary-encounter-Bethe (BEB) model from the ionization threshold up to 5 keV. To obtain input data for the BEB calculations, geometric and electronic structures of the cisplatin have been studied with quantum chemical methods. Elastic cross section for electron collisions with cisplatin have also been evaluated using independent atom method with static-polarization model potential for incident energies ranging from 50 to 3000 eV. The obtained geometric structure of cisplatin is compared with available experimental and theoretical data. Calculated cross sections have been compared with related cross sections for selected purine and pirimidine bases. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20697-0 Authors B. Żywicka, Atomic Physics Group, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland P. Możejko, Atomic Physics Group, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    We describe the UK computational implementation of the R -matrix method for the treatment of electron and positron scattering from molecules. Recent developments in the UKRmol suite are detailed together with the collision processes it is enabling us to treat. Content Type Journal Article Category Regular Article Pages 1-11 DOI 10.1140/epjd/e2011-20653-6 Authors J. M. Carr, Cambridge University Centre for Computational Chemistry, University Chemical Laboratory, Lensfield Road, CB2 1EW, Cambridge, UK P. G. Galiatsatos, Department of Physics and Astronomy, University College London, WC1E 6BT Gower St., London, UK J. D. Gorfinkiel, Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA, Milton Keynes, UK A. G. Harvey, Max-Born-Institute, Division B, Max-Born-Str. 2A, 12489 Berlin, Germany M. A. Lysaght, Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA, Milton Keynes, UK D. Madden, Department of Physics and Astronomy, University College London, WC1E 6BT Gower St., London, UK Z. Mašín, Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA, Milton Keynes, UK M. Plummer, Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, WA4 4AD, Warrington, UK J. Tennyson, Department of Physics and Astronomy, University College London, WC1E 6BT Gower St., London, UK H. N. Varambhia, Department of Physics and Astronomy, University College London, WC1E 6BT Gower St., London, UK Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    An analytical propagation expression of an Ince-Gaussian beam in uniaxial crystals orthogonal to the optical axis is derived. The uniaxial crystal considered here has the property of the extraordinary refractive index being larger than the ordinary refractive index. The Ince-Gaussian beam in the transversal direction along the optical axis spreads more rapidly than that in the other transversal direction. With increasing the ratio of the extraordinary refractive index to the ordinary refractive index, the spreading of the Ince-Gaussian beam in the transversal direction along the optical axis increases and the spreading of the Ince-Gaussian beam in the other transversal direction decreases. The effective beam size in the transversal direction along the optical axis is always larger than that in the other transversal direction. When the even and odd modes of Ince-Gaussian beams exist simultaneously, the effective beam size in the direction along the optical axis of the odd Ince-Gaussian beam is smaller than that of the even Ince-Gaussian beam in the corresponding direction, and the effective beam size in the transversal direction orthogonal to the optical axis of the odd Ince-Gaussian beam is larger than that of the even Ince-Gaussian beam in the corresponding direction. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20603-x Authors Y. Q. Xu, School of Sciences, Zhejiang A & F University, Lin’an, 311300 Zhejiang Province, P.R. China G. Q. Zhou, School of Sciences, Zhejiang A & F University, Lin’an, 311300 Zhejiang Province, P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    Over the past decade, fundamentals of time-independent density functional theory for excited state have been established. However, construction of energy functionals for excited states remains a challenging problem. We have developed a method for obtaining these functionals by splitting k -space according to the occupation of orbitals. In this paper we demonstrate the accuracy of kinetic energy functional thus obtained for excited states with two sets of vacant orbitals. We then perform a response function analysis of the functional proposed and show why our method could be the method of choice for the construction of excited state energy functionals. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20677-4 Authors M. Hemanadhan, Department of Physics, Indian Institute of Technology, 208016 Kanpur, India M. K. Harbola, Department of Physics, Indian Institute of Technology, 208016 Kanpur, India Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    We study nonlinear interaction of counter-propagating plane light waves in a semi-infinite isotropic lossless nonlinear Kerr medium and report existence of several regions of optical-polarization-multistability. The counter-propagating waves may be produced by normal reflection of an incident beam by a mirror in the nonlinear Kerr medium. We obtain nonlinear coupled differential equations for Stokes parameters of the two beams and solve them following the method of Prakash et al. [Mod. Phys. Lett. B 14 , 47 (2000)] and the boundary conditions at the mirror. We find that, for the same incident intensity and for the same polarization state of the incident beam, output beam may exist in several stable polarization states. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20362-8 Authors D. K. Singh, Department of Physics, Udai Pratap Autonomous College, 221002 Varanasi, India H. Prakash, Department of Physics, University of Allahabad, 211002 Allahabad, India Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    We investigate the influence of the nonsecular terms on the optical bistability in a photonic-crystal single-atom laser. The nonsecular terms result in a significant reduction of the bistability threshold. The optical bistability can be controlled by adjusting the parameters of the discontinuity in the photon density of states. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20345-9 Authors W. B. Yan, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian, 116024 P.R. China Z. J. Liu, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian, 116024 P.R. China L. Zhou, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian, 116024 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    In addition to the Thomas peak, occurs at 0.47 mrad, another peak has been observed at ≈ 0.75 mrad in a recent measurement for projectile angular differential cross sections of single electron capture in proton-helium collision at impact energies of MeV region [M. Gudmundsson et al., J. Phys. B 43 , 185209 (2010)]. Stimulated by this report, the differential cross section is calculated based on the first Born approximation for single ionization of helium by proton impact. Calculations with and without inter-electron correlation give almost the same results, and the peak observed experimentally near 0.75 mrad is not accounted for in the treatment. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20722-4 Authors A. Igarashi, Faculty of Engineering, University of Miyazaki, 889-2192 Miyazaki, Japan L. Gulyás, Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4001 Debrecen, P.O. Box 51, Hungary A. Ohsaki, Faculty of Engineering, University of Miyazaki, 889-2192 Miyazaki, Japan Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 3

Beschreibung:    S-, P- and D-wave Feshbach resonances in positron-sodium scattering have been investigated by using the momentum space coupled-channels optical method. The target continuum and positronium (Ps) formation channels are included via an optical potential. Feshbach resonances below the target excitation and Ps ( n = 2) formation thresholds are predicted and the effects of channel-coupling scheme, target continuum and Ps formation channels on the resonance energy and resonance width are discussed. We have also found the Wigner cusp structures at the inelastic channel-opening thresholds in positron-sodium scattering cross sections. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20529-3 Authors L. Jiao, Center for Theoretical Atomic and Molecular Physics, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 P.R. China Y. Zhou, Center for Theoretical Atomic and Molecular Physics, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 P.R. China Y. Cheng, Center for Theoretical Atomic and Molecular Physics, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 P.R. China R. M. Yu, Center for Theoretical Atomic and Molecular Physics, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    Thermal desorption spectrometry (TDS) and electron stimulated desorption (ESD) are employed to investigate mechanisms responsible for the formation of C 2 H 6 in electron irradiated multilayer films of acetonitrile (CH 3 CN) at 30 K. Using a high sensitivity time-of-flight mass spectrometer, we observe the ESD of anionic fragments H − , CH 2 − , CH 3 − and CN − . Desorption occurs following dissociative electron attachment (DEA) via several negative ion resonances in the 6 to 14 eV energy range and correlates well with a “resonant” structure seen in the TDS yield of C 2 H 6 (i.e., at mass 30 amu). It is proposed that C 2 H 6 is formed by the reactions of CH 3 radicals generated following DEA to CH 3 CN which also yields CN − . Between 2 and 5 eV, a second resonant feature is seen in the C 2 H 6 signal. While DEA is observed in the gas phase at these energies, no anion desorption occurs since anionic fragments likely have insufficient kinetic energy to desorb. Since the CH 2 − ion has not been observed in gas-phase measurements, we propose that it is formed, along with HCN (that is detected in TDS) when dissociation into CH 3 − and CN is hindered by adjacent molecules. Content Type Journal Article Category Regular Article Pages 1-9 DOI 10.1140/epjd/e2012-20670-y Authors A. D. Bass, Département de Médecine Nucléaire et Radiobiologie, Faculté de Médecine, Université de Sherbrooke, Sherbrooke, QC J1H 5N4, Canada J. H. Bredehöft, Institut für Angewandte und Physikalische Chemie, Universität Bremen, Fachbereich 2 (Chemie/Biologie), Leobener Straße/NW 2, Postfach 330440, 28334 Bremen, Germany E. Böhler, Institut für Angewandte und Physikalische Chemie, Universität Bremen, Fachbereich 2 (Chemie/Biologie), Leobener Straße/NW 2, Postfach 330440, 28334 Bremen, Germany L. Sanche, Département de Médecine Nucléaire et Radiobiologie, Faculté de Médecine, Université de Sherbrooke, Sherbrooke, QC J1H 5N4, Canada P. Swiderek, Institut für Angewandte und Physikalische Chemie, Universität Bremen, Fachbereich 2 (Chemie/Biologie), Leobener Straße/NW 2, Postfach 330440, 28334 Bremen, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The absolute total cross-section (TCS) for electron scattering from isoxasole, (CH) 3 NO, molecule has been measured using the linear transmission technique for impact energies ranging from 1 to 400 eV. The measured TCS energy dependence appears typical for highly polar targets; over whole energy range applied, the magnitude of TCS generally decreases as the energy increases. Some narrow features located near 1.2 and 2.7 eV have been observed in the TCS curve as well as a broad enhancement spanned between 5 and 15 eV. The TCS for electron-isoxazole scattering has been compared with TCS data for furan, (CH) 4 O; differences and similarities in the appearance of both TCSs energy functions are indicated and discussed. In addition, for several five-membered ring heterocycle molecules: isoxazole, pyrrole [(CH) 4 NH] and tiophene [(CH) 4 S], integral elastic (ECS) and ionization (ICS) cross sections have been calculated at intermediate and high electron-impact energies in the additivity rule approximation and the binary-encounter-Bethe approach, respectively. For isoxazole and furan the sums of ECS and ICS are in very good agreement with the respective measured TCSs above 50 − 60 eV. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2012-20659-6 Authors P. Możejko, Atomic Physics Group, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland E. Ptasińska-Denga, Atomic Physics Group, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland Cz. Szmytkowski, Atomic Physics Group, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The quantum dynamics of low-energy free electrons colliding with linear carbonaceous species like HC 3 N and HC 5 N is examined to identify the locations and structural features of their metastable negative ions (resonant compound states of the colliding partners) with the aim of suggesting, at the molecular level, the possible mechanisms of anionic stabilization which lead to the several stable species observed in the interstellar and circumstellar media in connection with polyyne structures. Content Type Journal Article Category Regular Article Pages 1-9 DOI 10.1140/epjd/e2011-20619-8 Authors F. Sebastianelli, Department of Chemistry and CISM, The University of Rome ‘Sapienza’, P.le Aldo Moro 5, 00185 Rome, Italy F. A. Gianturco, Department of Chemistry and CISM, The University of Rome ‘Sapienza’, P.le Aldo Moro 5, 00185 Rome, Italy Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    X-ray spectra emitted by a laser produced plasma are analyzed using calculated X-ray energies for Co-, Ni-, Cu-, Zn-, Ga-, Ge-, As-, Se-, Br-, Kr-, Rb-, Sr-, Y-, and Zr-like lead ions. The charge state distribution in the plasma is studied and a functional dependence of this distribution as a function of the ionic charge, atomic number, free electron density and temperature in the plasma is proposed. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2012-20423-0 Authors J. P. Marques, Departamento de Física, Faculdade de Ciências, FCUL, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal A. Martins, Departamento de Física, Faculdade de Ciências, FCUL, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal P. Indelicato, Laboratoire Kastler Brossel, École Normale Supérieure, CNRS, Université Pierre et Marie Curie-Paris 6, 4 place Jussieu, 75252 Paris Cedex 5, France C. I. Szabo, Laboratoire Kastler Brossel, École Normale Supérieure, CNRS, Université Pierre et Marie Curie-Paris 6, 4 place Jussieu, 75252 Paris Cedex 5, France F. Parente, Departamento de Física, Faculdade de Ciências e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    Within the framework of nonextensive statistical mechanics (NSM), we generalize the radiation laws, which include the Planck radiation law and Stefan-Boltzmann law, of a Kerr nonlinear blackbody (KNB) in the normalized form. In order to illustrate the influence of the parameter q on the two generalized radiation laws, we make a numerical calculation of the two laws under appropriate conditions. Furthermore, we make an attempt to extend the theory of KNB to the whole Universe. Content Type Journal Article Category Regular Article Pages 1-8 DOI 10.1140/epjd/e2012-20354-8 Authors Q. J. Zeng, College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang, 464000 P.R. China Z. Cheng, Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074 P.R. China J. H. Yuan, Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    In this paper, we propose a computational method for nonlinear partial differential equations modeling ion-acoustic waves as well as dusty plasmas in laboratory and space sciences. Many types of solitary waves including soliton solutions, N -soliton solutions and singular N -soliton solutions are derived. The characteristic line method and graphical analysis are applied to discuss the solitonic propagation and collision, including the bidirectional solitons and elastic interactions. Furthermore, the effects of inhomogeneities of media and nonuniformities of boundaries, depicted by the variable coefficients, on the soliton behavior are discussed. Content Type Journal Article Category Regular Article Pages 1-8 DOI 10.1140/epjd/e2011-20518-0 Authors Fadi Awawdeh, Department of Mathematics, Hashemite University, Zarqa, 13115 Jordan H. M. Jaradat, Department of Mathematics, Al al-Bayt University, Mafraq, 25113 Jordan S. Al-Shara’, Department of Mathematics, Al al-Bayt University, Mafraq, 25113 Jordan Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The electron density and energy influx in an argon hollow cathode glow discharge were determined to obtain adequate parameters for subsequent surface modification of low density polyethylene (LDPE) powder to change the wettability. The electron density was studied by Langmuir probe measurement in dependence on process gas pressure and hollow cathode material. Besides the determination of the rate of increasing electron density with input power an optimal experimental pressure was determined. The energy influx was studied by thermal probe measurements in dependence on process gas pressure, bias voltage, axial position and hollow cathode material. Inside the hollow cathode the energy influx is nearly constant along the whole cathode length. With increasing pressure the energy influx decreased. At biased thermal probe the energy influx was observed to decrease up to the floating potential and beyond it increases with increasing voltage. Using different hollow cathode materials the electron density as well as the energy influx reach higher values for aluminum than for copper and stainless steel. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20216-5 Authors M. Quitzau, Institute of Experimental and Applied Physics, Christian-Albrechts University, Leibnizstr. 19, 24098 Kiel, Germany H. Kersten, Institute of Experimental and Applied Physics, Christian-Albrechts University, Leibnizstr. 19, 24098 Kiel, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The effect of strongly coupled plasma occurring in astrophysical context has been studied for the first time to estimate the energy levels of the autoionizing states of highly stripped astrophysically important ions Al 11+ , Si 12+ , P 13+ , S 14+ and Cl 15+ and also C 4+ isoelectronic to helium. The transition energies corresponding to 1 s 2 : 1 S e  → 2 s 2 : 1 S e , 2 p 2 : 1 D e , 2 s 2 p : 1 P o , 2 s 3 d : 1 D e and 2 p 3 d : 1 F o are analyzed with respect to different plasma densities using the ion sphere (IS) model of strongly coupled plasma. Transition energies are obtained from the position of the poles of a variational functional based on frequency dependent perturbation calculation probing the collective oscillation modes of the plasma embedded two electron ions. For the free ions corresponding to zero plasma coupling our calculated data agree well with those obtained from spectroscopic data while for the plasma embedded ions the data are new but follow systematic trend. The work has been performed in the domain of linear response theory. The analytical wave function of the doubly excited states have been obtained and may be useful for calculating various transition properties of the plasma embedded ions and also for estimating the rate coefficients for dielectronic recombination processes which play a major role in maintaining equilibrium in high temperature astrophysical or laser produced plasmas. Content Type Journal Article Category Regular Article Pages 1-9 DOI 10.1140/epjd/e2011-20660-7 Authors J. K. Saha, Department of Physics, Narula Institute of Technology, Agarpara, 700109 Kolkata, West Bengal, India T. K. Mukherjee, Department of Physics, Narula Institute of Technology, Agarpara, 700109 Kolkata, West Bengal, India P. K. Mukherjee, Department of Physics, Ramakrishna Mission Vivekananda University, Belur Math, Howrah, 711202 West Bengal, India B. Fricke, Institute fur Physik, Universitat Kassel, 34109 Kassel, Germany Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The damping rate of the collective modes of the unitary Fermi gas is an important experimental observable. It varies with experimental conditions, and provides information about the viscosity. In this paper, we simulate the axial breathing modes basing on viscous hydrodynamics, and extract the concrete relation between the temporal damping rate and the experimental parameters: viscosity, atom number and the trap frequencies. Content Type Journal Article Category Regular Article Pages 1-6 DOI 10.1140/epjd/e2012-20292-5 Authors Z. B. Lu, Institute of Particle Physics, Central China Normal University, Wuhan, 430079 P.R. China J. S. Chen, Institute of Particle Physics, Central China Normal University, Wuhan, 430079 P.R. China J. R. Li, Institute of Particle Physics, Central China Normal University, Wuhan, 430079 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    In this paper, we analyze the quantum discord of electron spins of noninteracting electron gases. Our results imply that the quantum discord depends on the relative distance between the two electrons and the temperature. By a comparison between the quantum discord and the entanglement of formation, we find that the quantum discord is more robust than the entanglement of formation in the sense that the quantum discord takes a zero value only at discrete points of the range of the relative distance whereas the entanglement of formation can disappear for a finite relative distance. Content Type Journal Article Category Regular Article Pages 1-5 DOI 10.1140/epjd/e2012-20704-6 Authors X. S. Ma, School of Electric Engineering and Information, Anhui University of Technology, Ma’ anshan, 243002 P.R. China M. T. Cheng, School of Electric Engineering and Information, Anhui University of Technology, Ma’ anshan, 243002 P.R. China G. X. Zhao, School of Electric Engineering and Information, Anhui University of Technology, Ma’ anshan, 243002 P.R. China A. M. Wang, Department of Modern Physics, University of Science and Technology of China, Hefei, 230026 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    We investigate the properties of electromagnetic wave propagating in a one-dimensional photonic crystal (PC) consisting of two metamaterials with different dispersive model. The reflection gaps of metamaterials multilayer system are independent of the incident angle. Not only TE wave but also TM wave, the omnidirectional reflection gaps exhibit the same behavior with different incident angle for metamaterials as double negative material. We also observed that the frequency regimes of zero-transmission bands are different for TE and TM wave with the same incident angle, when one of metamaterials is the permittivity negative ( ε 〈 0) and the other is the double negative. Correspondingly, we show that the result can be act as an efficient polarization splitter. At last, we discuss the resonant tunneling effect. If the total reflection condition is satisfied, the resonant tunneling effect is enhanced as the incident angle increases, even though the propagation wave is evanescent wave in the single layer medium. Content Type Journal Article Category Regular Article Pages 1-7 DOI 10.1140/epjd/e2011-20346-2 Authors F. Xi, School of Computer Science and Information Engineering, Chongqing Technology and Business University, Chongqing, 40067 P.R. China L. Hu, School of Computer Science and Information Engineering, Chongqing Technology and Business University, Chongqing, 40067 P.R. China Journal The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Online ISSN 1434-6079 Print ISSN 1434-6060 Journal Volume Volume 66 Journal Issue Volume 66, Number 2

Beschreibung:    The kinetic principles of sorption of formaldehyde sorption on a polyfunctional weak-basic anion exchanger are considered. It is found that the limiting step of sorbate uptake is external diffusion. Parameters of formaldehyde sorption from aqueous solutions under dynamic conditions are determined. Content Type Journal Article Category Short Communications Pages 884-885 DOI 10.1134/S0036024412050354 Authors I. V. Voronyuk, Voronezh State University, Voronezh, Russia T. V. Eliseeva, Voronezh State University, Voronezh, Russia V. F. Selemenev, Voronezh State University, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The kinetics of tin oxidation was studied using Auger spectroscopy and characteristic electron energy loss spectroscopy. Studies were performed with continuous electron irradiation ( E p = 1800 eV) and without it depending on exposition in oxygen medium at a 10 −6 torr partial oxygen pressure and room temperature (maximum exposure in oxygen was 3000 Langmuir). Exposition to oxygen at 3000 L was shown to cause the formation of a continuous SnO 2 oxide layer, whereas electron irradiation with the same exposition stimulated the growth of a layer predominantly containing SnO. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 752-756 DOI 10.1134/S0036024412050032 Authors O. G. Ashkhotov, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia I. B. Ashkhotova, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    A 16-constant additive scheme was derived for calculating the physicochemical properties of saturated monoalcohols CH 4 O-C 9 H 20 O and decomposing the triangular numbers of the Pascal triangle based on the similarity of subgraphs in the molecular graphs (MGs) of the homologous series of these alcohols. It was shown, using this scheme for calculation of properties of saturated monoalcohols as an example, that each coefficient of the scheme (in other words, the number of methods to impose a chain of a definite length i 1 , i 2 , … on a molecular graph) is the result of the decomposition of the triangular numbers of the Pascal triangle. A linear dependence was found within the adopted classification of structural elements. Sixteen parameters of the schemes were recorded as linear combinations of 17 parameters. The enthalpies of vaporization L 298 K 0 of the saturated monoalcohols CH 4 O-C 9 H 20 O, for which there were no experimental data, were calculated. It was shown that the parameters are not chosen randomly when using the given procedure for constructing an additive scheme by decomposing the triangular numbers of the Pascal triangle. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 736-740 DOI 10.1134/S0036024412050123 Authors V. V. Grebeshkov, Tver State University, Tver, Russia V. M. Smolyakov, Tver State University, Tver, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Calorimetric measurements were performed and the heat effects of sorption of ammonium ions from aqueous solutions by the M 45 K 20 natural sorbent and its acid- and alkali-activated forms were calculated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 849-851 DOI 10.1134/S0036024412050214 Authors Ly Tkhi Ien, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia V. Yu. Khokhlov, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia L. P. Bondareva, Voronezh State Technological Academy, pr. Revolyutsii 19, Voronezh, 394017 Russia L. I. Bel’chinskaya, Voronezh Forestry Engineering Academy, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Peculiarities of the chromatographic behavior of adamantylamidrazones and adamantyltriazoles on octadecyl silica gel and hypercrosslinked polystyrenes in the conditions of reverse phase high performance chromatography are investigated. A comparative analysis of the effect of structures and physicochemical characteristics of sorbate molecules on the Gibbs free energy of sorption for the investigated sorbates is performed. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 852-859 DOI 10.1134/S0036024412050299 Authors S. V. Prokopov, Samara State University, Samara, 443011 Russia S. V. Kurbatova, Samara State University, Samara, 443011 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. A. Il’in, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The adsorption of methane on MN-200 and MN-270 polymer adsorbents, and on active carbon D4609, is investigated in the pressure range of 0.1–40 MPa at temperatures of 303, 323, 343, 373 K. Adsorption volumes are determined for these adsorption systems, and the isosteric heats of adsorption are calculated. Based on our investigations, we consider the possibility of storing methane in the adsorbed state in containers and the efficiency of the approach relative to gas storage in containers without adsorbents. Recommendations on selecting an adsorbent for methane storage are given, and one possible way of increasing the amount of stored gas is described. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 837-842 DOI 10.1134/S0036024412050287 Authors A. A. Pribylov, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Kalinnikova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia L. G. Shekhovtsova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. P. Tsyurupa, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Our study using the nonlocal density functional theory (NDFT) showed that active coals might have a bidisperse microporous structure. The binomial equation of the theory of volume filling of micropores (TVFM) approximates well the nitrogen adsorption isotherms at relative pressures from 1 × 10 −4 to 0.2. The dominant micropore sizes calculated in terms of the characteristic adsorption energy lie in the region of the maximum of the size distribution of micropores calculated by the NDFT method. The tentative micropore sizes can be determined from the modified second term of the TVFM equation. The Henry and BET equations describe very limited regions of the nitrogen adsorption isotherm on microporous active coals. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 843-848 DOI 10.1134/S0036024412050147 Authors R. I. Ibragimova, St. Petersburg State University of Technology and Design, St. Petersburg, Russia S. F. Grebennikov, St. Petersburg State University of Technology and Design, St. Petersburg, Russia V. V. Gur’yanov, OAO Neorganika, Elektrostal, Russia N. V. Vorob’ev-Desyatovskii, ZAO Polymetal Engineering, St. Petersburg, Russia S. A. Kubyshkin, St. Petersburg State University of Technology and Design, St. Petersburg, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    In this research work, the effect of solvent on the size of paltinum nanoparticles synthesized by microemulsion method was investigated. Platinum nanoparticles have been prepared by the reduction of H 2 PtCl 6 with hydrazine in water-in-oil (w/o) microemulsions consisting of sodium bis(2-ethylhexyl) sulfo-succinate (AOT) and solvents n -hexane, cyclohexane and n -nonane. The size of the platinum nanoparticles was measured using transmission electron microscopy (TEM). It was verified that, for reduction of H 2 PtCl 6 by hydrazine in microemulsion with different organic solvents, the solvents are arranged by their influence on nanoparticle sizes as follows: n -nonane 〉 cyclohexane 〉 n -hexane. Content Type Journal Article Category Short Communications Pages 881-883 DOI 10.1134/S0036024412050020 Authors Alireza Salabat, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Mina Rahmati Far, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The enthalpy of reaction of metallic calcium with perchloric acid was measured for the first time in a sealed swinging calorimeter equipped with an isothermal shell. Standard enthalpies of formation of calcium ion in an infinitely diluted aqueous solution (−542.8 ± 1.0 kJ/mol) and calcium chloride in crystal state (−794.9 ± 1.0 kJ/mol) were calculated according to the results obtained with the use of published data. Content Type Journal Article Category Short Communications Pages 886-888 DOI 10.1134/S0036024412050251 Authors A. S. Monaenkova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia L. A. Tiflova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Molecular masses of the complexes that form upon the reaction of (2- p Tolylindenyl) 2 ZrMe 2 with AlBu 3 i in toluene at room temperature were determined by means of electrospray mass spectrometry. It was determined that zirconium is arranged between two dimeric clusters with the monozirconium cation (L 2 ZrBu i + · HAlBu 3 i − ) 2 and dizirconium cation {[L 2 ZrBu i (μ-CH 3 )Bu i ZrL 2 ] + · HAlBu 3 i − } 2 in these complexes. Content Type Journal Article Category Short Communications Pages 875-877 DOI 10.1134/S003602441205010X Authors Z. M. Dzhabieva, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia S. V. Topilin, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia T. S. Dzhabiev, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The thermodynamic equilibrium in the carbon dioxide conversion of methane is studied by Gibbs energy minimization. The curves that represent the dependences of the degree of coke formation, the content of methane and carbon dioxide in syngas, and the syngas module on the CO 2 /CH 4 mole ratio in the initial mixture and on temperature at various pressures, are plotted. The regions in which the CO 2 /CH 4 mole ratio is optimal for carbon dioxide conversion and no coke formation occurs, and which are characterized by a minimal content of methane and carbon dioxide in syngas, are revealed. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 741-746 DOI 10.1134/S0036024412050305 Authors O. N. Protasov, United Research and Development Centre, Moscow, 119333 Russia N. A. Mamonov, United Research and Development Centre, Moscow, 119333 Russia M. N. Mikhailov, United Research and Development Centre, Moscow, 119333 Russia L. M. Kustov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The water-dimethyl sulfoxide (DMSO) system was studied by means of static light scattering in the concentration range of 0 to 60 mol % DMSO at 20 and 50°C. In the concentration range of 10 mol % DMSO, an abnormal maximum of scattered light was detected, the intensity of which decreases with an increase of temperature. The formation of this maximum is related to hydrophobic effects in the system under study and the existence of an unattainable critical point of delayering. Temperature inversion of light scattering intensity was detected at ∼14 mol % DMSO; at higher concentrations of DMSO, the intensity at 50°C is notably higher than at 20°C (due to the increase in the concentration’s degree of fluctuation upon an increase in temperature); at 60 mol % DMSO, intensities of scattered light at 20 and 50°C almost coincide. The apparent molar volumes of DMSO in solutions were calculated from the published data on density in the temperature range of 5 to 50°C. The minima of these values from 10 to 15 mol % DMSO (i.e., in the range of the abnormal maximum of scattered light) were obtained. The manifestation of hydrophobic effects in aqueous solutions of amphiphilic molecules is explained using the example of the DMSO-H 2 O system. Content Type Journal Article Category Short Communications Pages 892-894 DOI 10.1134/S0036024412050317 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Yu. A. Zakharova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia D. A. Sirotkin, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    A correlation is found between the proton spin-spin relaxation times in gold nanocomposites based on arabinogalactan in aqueous solutions and the maximum conducting layer thicknesses of films cast from solutions of composites. The obtained correlation is considered from the viewpoint of electrization’s effect on the mobility of macromolecules of the investigated polymer nanocomposites. The dependence of arabinogalactan mobility on the type of solvent (H 2 O or D 2 O) is established, and a conclusion is drawn as to the effect of the hydrogen bonds of arabinogalactan with solvent on polymer mobility in solutions. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 812-815 DOI 10.1134/S0036024412050263 Authors M. N. Nikolaeva, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia G. P. Aleksandrova, Favorsky Institute of Chemistry, Irkutsk, 664033 Russia A. A. Martynenkov, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Heterogeneous photocatalytic removal of Rhodamine-B (RhB) dye from liquid phase was done using mixed-phase nanocrystalline TiO 2 for enhancement of charge separation and UV-visible-light-driven photocatalysis capabilities. The mixed-phase nanocrystalline TiO 2 was characterized using various analytical techniques including XRD, TEM, UV-vis DRS and PL to investigate its phase composition and structure, nanocrystalline size distribution, band gap energy, and photoluminescence properties. The photocatalytic discoloration efficiency of mixed-phase nanocrystalline titania was explored by monitoring the decomposition of RhB dye in an aqueous solution. The results showed that the as-prepared mixed-phase nanocrystalline TiO 2 was excellent for degradation of RhB molecule, and the combination of crystal phase of anatase and rutile has great effect on decomposition of RhB. The kinetic studies demonstrate that the photocatalytic oxidation reaction followed a pseudo-first-order expression due to the evidence of linear correlation between ln( c/c 0 ) vs. reaction time t . Moreover, the aqueous RhB dye decomposition over the as-prepared mixed-phase nanocrystalline TiO 2 catalyst is controlled by RhB pre-adsorption. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 805-811 DOI 10.1134/S0036024412050081 Authors Dongfang Zhang, College of Science, Huazhong Agricultural University, Hongshan, 430070 P.R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    A method for the construction of additive models for calculations of the properties of substitution isomers of basis structures is described for the example of a series of X-substituted methylsilanes CH 3 − k X k -SiH 3 − l X l (where X = CH 3 , F, Cl, …, k, l = 0, 1, 2, 3). The method is based on similarity of subgraphs in graphs of several molecules and the arrangement of polygonal numbers (triangular, tetrahedral) of the Pascal triangle. Parameters taking into account multiple nonvalence interactions (-C-Si〈, 〉C-Si〈, …) through two atoms along the molecular chain of an X-substituted methylsilane (X = CH 3 ) were for the first time explicitly included in the calculation scheme. Taking these interactions into account allows us to completely differentiate all the structural isomers of certain molecules and obtain numerical parameter values for predicting properties P under consideration in various approximations. Numerical calculations of Δ f H g,298 K o were performed for 16 alkylsilanes (as X-substituted methylsilanes), including 7 compounds not studied experimentally. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 729-735 DOI 10.1134/S0036024412050275 Authors D. Yu. Nilov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia V. M. Smolyakov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The temperature dependence of the heat capacity C p o = f ( T ) 2 of 2-ethylhexyl acrylate was studied in an adiabatic vacuum calorimeter over the temperature range 6–350 K. Measurement errors were mainly of 0.2%. Glass formation and vitreous state parameters were determined. An isothermic shell calorimeter with a static bomb was used to measure the energy of combustion of 2-ethylhexyl acrylate. The experimental data were used to calculate the standard thermodynamic functions C p o ( T ), H o ( T )- H o (0), S o ( T )- S o (0), and G o ( T )- H o (0) of the compound in the vitreous and liquid states over the temperature range from T → 0 to 350 K, the standard enthalpies of combustion Δ c H o , and the thermodynamic characteristics of formation Δ f H o , Δ f S o , and Δ f G o at 298.15 K and p = 0.1 MPa. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 747-751 DOI 10.1134/S0036024412050172 Authors T. G. Kulagina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Ya. S. Samosudova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia I. A. Letyanina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia E. V. Sevast’yanov, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia N. N. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia L. A. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia A. E. Mochalova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Ethambutol (EMB) is a bacteriostatic antimycobacterial drug prescribed to treat tuberculosis. It is bacteriostatic against actively growing TB bacilli. The density and viscosity of aqueous ethambutol hydrochloride solutions have been studied at 298.15, 301.15 and 304.15 K and at different concentrations (0.255, 0.168, 0.128, 0.087, 0.041, and 0.023 mol dm −3 ). The apparent molar volume of these solutions for different temperatures and concentrations was calculated from the density data. The relative viscosities of drug solutions have been analysed by Jones-Dole equation. The limiting apparent molar volumes have been evaluated for different temperatures. The different properties have been used to study structural properties, structure formation and breaking properties of drug and solute-solvent interactions in solutions. Content Type Journal Article Category Physical Chemistry of Solutions Pages 775-778 DOI 10.1134/S003602441205007X Authors S. D. Deosarkar, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India A. L. Puyad, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India T. M. Kalyankar, India School of Pharmacy, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    It is shown by means of direct spectrophotometry in the UV and visible ranges that the only product of the O 3 reaction with Cl − (aq) in an acidic medium is molecular chlorine Cl 2 ; in solutions, it is in equilibrium with the complex ion Cl 3 − . It is found that the consumption of one ozone molecule corresponds to the formation of one chlorine molecule. The stoichiometric equation for the reaction is obtained. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 757-762 DOI 10.1134/S0036024412050202 Authors A. V. Levanov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia I. V. Kuskov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia E. E. Antipenko, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia V. V. Lunin, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The solubility of fullerene C 60 in tetraline-carbon tetrachloride and tetraline-1,2-dichlorobenzene systems in all compositions of the mixed solvent are measured in the temperature range of 298.15–338.15 K. It is found that in a mixture of tetraline with 1,2-dichlorobenzene, the solubility of C 60 is considerably higher than in its pure components; in this case, solubility has a maximum in the range of lower temperatures and compositions of the mixture X trl = 0.3–0.5. It is established that C 60 forms crystal solvates with components of the mixed solvents. Enthalpies and temperatures of incongruent melting of the crystal solvates are determined by differential scanning calorimetry. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 715-719 DOI 10.1134/S0036024412050160 Authors A. M. Kolker, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia A. V. Kozlov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The behavior of crystalline tetraalkylammonium salts at 290–350 K was studied by differential scanning calorimetry. For tetraethyl- and tetrabutylammonium bromides (Et 4 NBr and Bu 4 NBr), the experimental heat capacities agreed well with the literature values. For tetrahexyl-, tetraheptyl-, and tetraoctylam-monium bromides (Hex 4 NBr, Hep 4 NBr, and Oct 4 NBr), phase transitions were found between crystal modifications whose characteristic temperatures depended significantly on the size of the cation. Empirical equations for the temperature dependences of the heat capacities of the salts within the ranges of homogeneous equilibrium phases were derived. Content Type Journal Article Category Short Communications Pages 878-880 DOI 10.1134/S0036024412050226 Authors N. G. Manin, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia A. V. Kustov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia O. A. Antonova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Geometrical structures, Hammett constants, 1 H and 13 C chemical shift values, molecular electrostatic potential maps, and several thermodynamic parameters of α-acyloxy carboxamide derivatives ( 4a – o ) were calculated using HF and DFT/B3LYP methods with 6-31G( d ) basis set. The optimized structures were compared with analogous compound. The 1 H and 13 C NMR shielding tensors were computed with the Gauge-Independent Atomic Orbital (GIAO) method. Comparison of the experimental 1 H and 13 C NMR chemical shifts of 4a – o molecules with the theoretical data indicates good agreement. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 791-797 DOI 10.1134/S0036024412050111 Authors Esmail Vessally, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran Ladan Edjlali, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Maryam Saber, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Soma Aryana, Payame Noor University, Zanjan, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    Experimental values of the mean polarizability of molecules, , and components of the Lorentz tensor, L j , in the nematic and smectic A phases are obtained for a homologous series of n -alkyl- p -(4-ethoxybenzylideneamino)-α-methylcinnamates. Dependences of the and L j values on the mesophase temperature, the orientational order parameter S of molecules, and the number n in the homologous series are revealed. The quadratic dependence of ( S ) in the nematic and smectic phases is established that is invariant with respect to the nematic-smectic A transition. Polarizability densities of the molecular core and the alkyl chain are found from the monotone decreasing dependence ( n )/ v (where v is volume per one molecule) in the smectic phase. The presence (or absence) of the odd-even alternation of L j ( n ) in the nematic (smectic) phase is shown. A monotone decrease in the Lorentz tensor anisotropy L with an increase in n is revealed in the smectic phase, and limiting values L j ( n → ∞) are determined. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 720-728 DOI 10.1134/S0036024412050044 Authors E. M. Aver’yanov, Kirenskiy Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The possibility of the formation of the H 2 O 2 +· cation-radical was determined according to the data from nonempirical calculations for liquid trifluoroacetic acid, which forms a hydroperoxide radical after deprotonation. A catalytic cycle was obtained in which CF 3 COOH serves as a catalyst in the oxidation of a substrate by dissolved molecular oxygen. Content Type Journal Article Category Short Communications Pages 889-891 DOI 10.1134/S0036024412050342 Authors M. V. Vishnetskaya, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia M. S. Ivanova, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia V. N. Solkan, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia G. M. Zhidomirov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. Ya. Mel’nikov, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The mechanism of the reaction of osmium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ sdd /6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH 3 CHO-metal complex followed by C-C, aldehyde C-H, C-O, and methyl C-H activation. These reactions can lead to four different products (HOsCH 3 + CO, OsCO + CH 4 , OsCOCH 3 + H, and OsO + C 2 H 4 ). The minimum energy reaction path is found to involve the spin inversion in the initial reaction step. This potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 798-804 DOI 10.1134/S0036024412050135 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    In previous work, it was found that the bovine serum albumin (BSA) could obviously be damaged by nano-sized TiO 2 powder as a sonocatalyst under ultrasonic irradiation. In this work, metronidazole (MTZ) was adopted as a sensitizer to intensify the damage of BSA molecules. It was found that the damage degree of BSA molecules in the presence of MTZ was more serious than in the absence of MTZ. That is, under ultrasonic irradiation combined with nano-sized TiO 2 powder, the addition of MTZ could remarkably aggravate the damage to BSA molecules. Meanwhile, the damage degree was also affected by some influence factors, such as ultrasonic irradiation time, ultrasonic irradiation power, MTZ concentration, solution acidity, ionic strength and solution temperature. In addition, the damage site of BSA molecules was also estimated by synchronous fluorescence spectra. It was found that the damage site of BSA molecules was mainly at tyrosine (Tyr) residue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 867-874 DOI 10.1134/S0036024412050366 Authors J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Z. G. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Jin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. W. Guo, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Q. Gao, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Beschreibung:    The thermodynamics of vaporization of Ni(saloph), Cu(saloph), Zn(saloph), and Zn(salen) complexes are studied by Knudsen effusion method with mass spectrometric control of the vapor composition. It is noted that in the mass spectra of Zn(saloph) and Zn(salen), there are low-intensity peaks corresponding to ions of dimer. The effect of the nature of a metal and a ligand on the behavior of fragmentation of the complexes during their ionization with electrons is discussed. The enthalpies of sublimation, Δ H s ○ ( T ), are calculated by second law of thermodynamics: Ni(saloph) (502–578 K), 163 ± 1 kJ/mol; Cu(saloph) (475–550 K), 162 ± 1 kJ/mol; Zn(saloph) (571–637 K), 176 ± 4 kJ/mol; Zn(salen) (568–634 K), 169 ± 2 kJ/mol. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 816-824 DOI 10.1134/S0036024412050330 Authors N. V. Tverdova, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia E. D. Pelevina, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia A. V. Krasnov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia Yu. A. Zhabanov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia G. V. Girichev, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia N. P. Kuzmina, Department of Chemistry, Moscow State University, Moscow, 119991 Russia O. V. Kotova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5