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  • Computational Chemistry and Molecular Modeling  (4)
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  • 1
    Electronic Resource
    Electronic Resource
    Anisotropic electronic intracule densities for diatomicsResearch supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERCC). (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 157-166 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic intracule density, a three-dimensional contraction of the spinless electron pair density, is the probability density function for an interelectronic vector. A computationally efficient algorithm for the evaluation of the basic two-electron intracule integral for GTOs is presented. In order to provide an initial understanding of the topography of intracule distributions, anisotropic intracule densities for the X1Σg+ ground states of the H2 and N2 molecules are reported and analyzed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260202
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Scattering of high-energy electrons and x-rays from molecules: The 10-electon series Ne, HF, H2O, NH3, and Ch4 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1339-1349 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The elastic, inelastic, and total intensities for x-ray and high-energy electron scattering from the 10-electron systems Ne, HF, H2O, NH3, and CH4 have been calculated by using SCF-MO wave functions obtained with double-zeta quality bases of Gaussian contractd wave functions. The effect of molecular binding and various other trends and systematics in the intensities have been examined with the help of difference functions computed between the present scattering intensities and those for the indpendent atom model (IAM).
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290529
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Scattering of fast electrons and X-rays from CO2 molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 217-227 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent field (SCF) wave functions for CO2 are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CO2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained as a by-product.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320724
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Scattering of fast electrons and X-rays from molecules: CH4 and C2H2Dedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 869-885 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent-field (SCF) wave functions are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CH4 and C2H2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained and discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350621
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    Paper (German National Licenses)
    Fulltext
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