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  • 1
    Electronic Resource
    Electronic Resource
    Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 4000-4007 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100012a021
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio calculations and high resolution infrared investigation on XeF4 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4945-4953 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio calculations employing effective core potentials and polarized triple-zeta basis sets have been carried out for XeF4 at the following levels: self-consistent-field (SCF) theory, Møller–Plesset second-order perturbation theory (MP2), and coupled cluster theory with single and double excitations and a perturbational treatment of triple excitations (CCSD(T)). Pronounced correlation effects are found, especially for the Xe–F bond length and the vibrational frequencies. The theoretical predictions for the harmonic and anharmonic force fields and the associated spectroscopic constants have guided the analysis of the experimental data. Fourier transform infrared spectra of monoisotopic 136XeF4 have been recorded between 100–1170 cm−1 with an effective resolution of 0.002–0.004 cm−1, and a rotational analysis has been performed for the ν2 band. The high resolution results provide accurate molecular parameters for the ground state and the v2=1 excited state of XeF4 and allow a precise determination of the ground state Xe–F bond length, r0=193.487(3) pm. The agreement between the experimental and the correlated theoretical results is generally quite good. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471266
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  • 3
    Electronic Resource
    Electronic Resource
    Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 1796-1799 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The binding energy and equilibrium constant for the endohedral He@C60 compound have been determined from ab initio and density functional (DFT) calculations. Very large grids for the numerical integration are necessary to converge the DFT results to within 0.1 kcal/mol. Gradient-corrected DFT methods incorrectly predict He@C60 to be less stable than He+C60. At the highest ab initio level employed, i.e., second-order Møller–Plesset perturbation theory (MP2) with extended basis sets and counterpoise corrections, He@C60 is bound by 2.0 kcal/mol. The equilibrium constant for He incorporation into C60 has been evaluated from Hartree–Fock and DFT interaction potentials adjusted to reproduce the MP2 binding energy. Computed equilibrium yields at 3000 atm and 900 K exceed 10%, compared with 0.1% observed in the experiment, which indicates that suitable catalysts could increase the observed yield significantly. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473336
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  • 4
    Electronic Resource
    Electronic Resource
    Ligands with Cycloalkane Backbones. IV. Dichloro{(S,S)-trans-diphenyl[(2-diphenylphosphinyl)cyclohexyl]phosphinic acid ester}palladium(II) (1998)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 54 (1998), S. 227-228 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270197013231
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  • 5
    Electronic Resource
    Electronic Resource
    Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 87-99 
    Details
    ISSN: 1432-2234
    Keywords: MNDO ; Half-electron method ; Analytical derivatives ; Z-vector
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Using the Z-vector formalism the analytical gradient of the energy in the half-electron open-shell treatment is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale asO(N 3) with the size of the system, with the memory requirements growing asO(N 2). The evaluation of the analytical gradient is significantly faster than the half-electron SCF calculation, so that routine full geometry optimizations become possible for large open-shell systems. The approach can easily be extended to the treatment of the small CI expansions typically encountered in semiempirical computations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113550
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  • 6
    Electronic Resource
    Electronic Resource
    Analytical first derivatives of the energy for small CI expansions (1997)
    Springer
    Theoretical chemistry accounts 98 (1997), S. 1-4 
    Details
    ISSN: 1432-2234
    Keywords: Key words: MNDO ; Configuration interaction ; Analytical derivatives ; Z-vector
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Using the Z-vector formalism the analytical gradient of the energy in small CI expansions is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale as O(N 3) with the size of the system, with the memory requirements growing as O(N 2). The evaluation of the analytical gradient is significantly faster than the underlying SCF and CI calculations, so that routine full geometry optimizations at the semiempirical CI level become possible for large systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050271
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  • 7
    Electronic Resource
    Electronic Resource
    Photodisintegration of polarized deuterons —measurement of angular distributions atE γ=450, 550 and 650 MeV (1989)
    Springer
    The European physical journal 43 (1989), S. 375-380 
    Details
    ISSN: 1434-6052
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract At the Bonn 2.5 GeV electron synchrotron an angular distribution of the target asymmetry of the reaction γ+d↑→p+n has been measured at photon-lab-energies of 450 and 650 MeV and at proton-CM-angles between 25° and 155°. At 550 MeV the data of our previous run [1] have been improved. Using deuterated ammonia as material for the polarized deuteron target a maximum vector polarization of 44% could be achieved. At 450 and 650 MeV the data are consistent with a smooth sin 2Θ-like distribution. The evidence for a structure around 90° at 550 Mev remains. This might be due to the influence of a higher momentum state (like a dibaryon). The feasibility of measuring the tensor asymmetry of the deuteron photodisintegration with a polarized target has been shown for the first time. Data were taken in a short run for one kinematical setting.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01506532
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  • 8
    Electronic Resource
    Electronic Resource
    The Equilibrium Structure of Methyl Fluoride (1999)
    Springer
    Structural chemistry 10 (1999), S. 129-133 
    Details
    ISSN: 1572-9001
    Keywords: Methyl fluoride ; rotational constants ; equilibrium structure ; ab initio
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The equilibrium structure of CH3F has been determined using new sets of accurate rotational constants that have been determined by taking into account all the interactions between the excited vibrational states. This experimental structure is in excellent agreement with the equilibrium geometry calculated at the CCSD(T) level of theory with the cc-pV(5, Q)Z basis set (including corrections for the core correlation and for the effect of diffuse functions on fluorine). Finally, the experimental and ab initio structures have been combined by a least-squares analysis. The results are $$r_e \left( {C - C} \right) = 1.087\left( 1 \right){\AA},r_e \left( {C - F} \right) = 1.383\left( 1 \right){\AA},and\angle _e \left( {HCH} \right) = 110.2\left( 1 \right)^ \circ $$ , and L e(HCH) = 110.2 (1)°, where the uncertainties shown in parentheses correspond to three standard deviations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022085314343
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  • 9
    Electronic Resource
    Electronic Resource
    Synthese und spektrale Charakterisierung von blauen Benzenazofarbstoffen (1986)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 328 (1986), S. 497-514 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Synthesis and Spectral Characterization of Blue Azo Dyes of the Benzene Series53 Donor-acceptor substituted azo dyes of the benzene series were prepared by diazonium-coupling reactions (1 a-s) or halogen-cyanide exchange (→2 a-x, 3 a-j). Described are the preparation of the amines 4 a-m and the coupling compounds 5 a-t and the procedure of diazotizing and coupling.The colouristic and spectroscopic data show that compounds of the general formula 1 are excellent brilliant blue azo dyes useful for dyeing polyester material.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19863280406
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  • 10
    Electronic Resource
    Electronic Resource
    MO-LCAO-Berechnungen an schwefelhaltigen π-Elektronensystemen. L. Synthese und UV/S-spektrale Eigenschaften von 1H-PerimidinthioncarbonsäurederivatenProf. Dr. habil. R. Mayer zum 60. Geburtstag gewidmet (1986)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 328 (1986), S. 812-823 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: MO-LCAO Calculations on Sulfur-containing π-Electron Systems. L. Synthesis and UV/VIS Spectral Properties of Derivatives of 1H-Perimidine-2-thioncarbonic AcidEsters of the 1H-perimidine-2-dithiocarbonic acid are easily accessible from 1.8-diamino-naphthalene and chloroacetyl chloride and subsequent thiolation of the reaction product under mild conditions and alkylation. The dithioesters react with aliphatic and aromatic amines to form thioamides. Both the resulting dithioesters and thioamides are clearly distinguished by their colour from the vast majority of known derivatives of thioncarbonic acids. While dithioesters and thioamides are generally red and yellow, respectively, in solution the corresponding derivatives of the 1H-perimidine are blue and red, respectively. The detailed examination of the experimental data has revealed that the colour determining longest wavelength absorption bands are due to the π→π* rather than to the n→π* transitions. Due to the efficient mixing of the lowest energy locally excited (LE) state of the heterocyclic moiety and the lowest energy perimidine-to-substituent charge transfer (CT) state the low-intensity longwavelength π→π* transition of perimidine undergoes a pronounced red shift by acceptor substituents of high electron affinity in 2-position. This interpretation of the deep colour of the 1H-perimidine-2-thiocarbonic acid is in harmony with substituent effects and fully born out by Pariser-Parr-Pople(PPP) type calculations completed by additional analyses of electronic state (Baba-Suzuki-Takemura analysis) and electronic transitions (Ohta-Kuroda-Kunii analysis).
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19863280521
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