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  • Springer  (8)
  • American Institute of Physics (AIP)  (2)
  • International Union of Crystallography (IUCr)
  • 1985-1989  (10)
  • 1940-1944
  • 1986  (10)
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  • 1985-1989  (10)
  • 1940-1944
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  • 1
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper reports three independent studies. In the first study, the infrared band shapes and relative intensities of gaseous thiirane-d4 (ethylene sulfide-d4, C2D4S), the Raman spectrum of liquid thiirane-d4, and infrared spectra of gaseous cis- and trans-1, 2-dideuteriothiirane, (CHD)2S, are reported for the first time. The vibrational spectra of C2H4S, C2D4S, and some bands of cis-(CHD)2S are assigned from the symmetry analysis, group frequencies, infrared band shapes, and Raman polarization data. The frequencies so assigned are used to derive a modified valence force field, (MVFF), which reproduces them well, allows the remaining fundamental frequencies of cis-(CHD)2S to be found, and allows the spectrum of trans-(CHD)2S to be assigned. The MVFF is then further refined to optimize the fit to the 46 assigned frequencies of the four molecules. Twenty four nonzero force constants fit the 46 frequencies with an average error of 0.4%. The assignment is thus well based and self-consistent. Inthe second study, ab initio SCF calculations of optimum geometry, vibrational frequencies, and IR intensities of thiirane, thiirene, and a number of isotopically substituted derivatives are reported for the 6-31G*, 3-21G, and STO 3G bases. The force constants of thiirane from the 6-31G* basis are in good agreement with those of the MVFF when allowance is made for the fact that some were constrained to zero in the MVFF. The potential energy distributions from the ab initio and normal coordinate calculations agree well, with the former confirming some defects in the latter. The 6-31G* force constants multiplied by 0.80 reproduced the 46 observed frequencies with an average error of 1.4%. For thiirene and isotopic derivatives, the 6-31G* IR spectra are in much better agreement with experiment than previous results with smaller bases. In particular, significantly higher frequency C–S stretches are predicted with the 6-31G* basis. Nevertheless, a few discrepancies remain between experiment and the 6-31G* SCF results. In the third study, vibrational frequencies and IR intensities of thiirene and isotopic derivatives were evaluated at the CISD level of theory using a standard DZP basis set. In the DZP-CISD thiirene spectrum, the B1 C–H out-of-plane bend and its position relative to the A1 C–S stretch differ significantly from the 6-31G* SCF results, giving confirmation of the experimental assignments. However, the same DZP-CISD force constants predict that two low-frequency bands of thiirene-d1 are assigned incorrectly. No other significant discrepancies between theory and experiment remain for the thiirene species.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 2691-2697 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The key features of the H+O3 potential energy surface have been determined using ab initio quantum mechanical methods. The electronic wave function used is a multiconfiguration Hartree–Fock wave function which provides a qualitatively correct description of various reactive channels. It is found that the H+O3→HO+O2 reaction proceeds along a nonplanar pathway in which the H atom descends vertically to the plane containing the ozone molecule to form an HO3 intermediate which then undergoes fragmentation. No planar transition state for a direct O-atom abstraction could be located. The radical–radical O+HO2 reaction was found to have no energy barrier to formation of HO3 which was determined to subsequently decompose to HO+O2. The H-atom abstraction reaction O+HO2→OH+O2 was found to have a small activation energy. The dynamical implications of these findings are discussed. The results are consistent with the observed vibrational excitation of the OH product in the H+O3 reaction. The key features of the H+O3 potential energy surface are expected to be transferable to the X+O3 systems where X=Cl, OH, NO, and NH2.
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Mathematische Zeitschrift 192 (1986), S. 155-157 
    ISSN: 1432-1823
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1432-0630
    Keywords: 71.60 ; 72.80 ; 78.70 Bj
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Hydrogenated amorphous silicon (a-Si:H) prepared by dc glow discharge in silane was investigated by positron lifetime measurements at room temperature. The lifetime spectrum shows considerably longer lifetimes than in simultaneously measured Si single crystals. The dominant component with the time constantτ 2=402 ps is discussed thoroughly in conjunction with positron trapping at microvoids containing more than 10 to 15 vacancies. Positron trapping at H-saturated dangling bonds cannot be ruled out. The long-lived component withτ 3=1800 ps (I 3=0.06) indicates positronium formation at larger voids.
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Fresenius' Zeitschrift für analytische Chemie 325 (1986), S. 281-284 
    ISSN: 1618-2650
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Metall-Polymer-Verbunde sind in der industriellen Fertigung von hohem Interesse. Zur Optimierung der adhäsiven Festigkeit und Langzeitbeständigkeit sind eingehende Untersuchungen dieser Verbunde, bestehend aus der Metalloberfläche, dem Metalloxid, der Polymerzone nahe der Oxidoberfläche und dem Polymer, erforderlich. Diese Zone hat insgesamt eine Ausdehnung von nur wenigen μ-Metern, abhängig vom Grundwerkstoff und dessen Oberflächenvorbehandlung. Entsprechend aufwendig gestalten sich analytische Untersuchungen in diesen Dimensionen.
    Notes: Summary Metal-polymer bonds are very important in industrial manufacturing. In order to optimize the adhesive strength and durability of these bonds analytical investigations are necessary in the bondline containing the metal surface, the metal oxide, the polymer zone near the oxide surface and the polymer bulk material. This area has an extension of only some nm to a few μm, depending on the base material and its surface pretreatment. Analytical investigations in these dimensions require a highly sophisticated equipment.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 245 (1986), S. 667-672 
    ISSN: 1432-0878
    Keywords: C cells ; Electron microscopical immunocytochemistry ; Calcitonin ; Somatostatin ; Rabbit
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary C cells of rabbit thyroid exhibit significant differences in morphology, namely a variable nuclear structure and differences in size and osmophility of secretory granules. An examination of serial sections of these cells was made, using the immunocytochemical PAP or protein A gold procedures. All C cells, irrespective of their morphology, were found to store both calcitonin and somatostatin in all secretory granules. The physiological role of somatostatin in calcitonin secretion by C cells is discussed.
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  • 7
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A new technique for the economical evaluation of transverse muon spin relaxation functions in situations involving μ+ trapping at and detrapping from crystal defects is applied to electron-irradiated Ta exhibiting relaxation maxima at about 35 K, 100 K, and 250 K. The longrange μ+ diffusion is shown to be limited by traps over the entire temperature range investigated. The (static) relaxation rates for several possible configurations of trapped muons are discussed, including the effect of the simultaneous presence of a proton in a vacancy.
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  • 8
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The transverse spin relaxation of positive muons has been measured on an Al single crystal and on polycrystalline In after irradiation with 2 MeV electrons at 9 K or 11 K, sample transfer at 4.2 K, and various subsequent annealing treatments. The Al data are analysed in terms of diffusion-limited trapping by vacancies. This yields a muon diffusivityD μ which within experimental accuracy is proportional toT between 4 K and 50 K, indicating that in this temperature intervalD μ is dominated by one-phonon-assisted incoherent tunnelling. In In only very small effects due to the irradiation could be observed. The muons appear to be localized in octahedral interstices. From the motional averaging taking place above about 20 K the diffusivity ofD μ in In is deduced.
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  • 9
    Publication Date: 1986-01-01
    Print ISSN: 0016-1152
    Topics: Chemistry and Pharmacology
    Published by Springer
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  • 10
    Publication Date: 1986-07-01
    Print ISSN: 0947-8396
    Electronic ISSN: 1432-0630
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Published by Springer
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