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  • 1
    Electronic Resource
    Electronic Resource
    Point charge models for LiH, CH4, and H2O (1973)
    Springer
    Theoretical chemistry accounts 31 (1973), S. 311-324 
    Details
    ISSN: 1432-2234
    Keywords: Point charge models ; One-electron properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Point charge models for LiH. CH4, and H2O are presented. The models preserve the correct total charge and dipole moment of the molecules. Relations between spherical Gaussian wave function values and point charge model values of a variety of one-electron molecular properties are derived. The errors inherent in some of the point charge model values are of two types: those which may be large but are easily evaluated and those which are small and diminish rapidly as the distance from the molecule increases. The models are shown to be a reliable means of calculating one-electron properties and possible uses of the models are suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527558
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Symmetry properties of one- and two-electron molecular integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 657-668 
    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 maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050606
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 15-25 
    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: It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first-order corrections. All the integrals that arise can be expressed in terms of known functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070104
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular modelling with spherical Gaussians (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
    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: A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040508
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    A minimum principle for molecular systems allowing the use of discontinuous wave functions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 5-20 
    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: In this paper the minimum principle proposed for atomic systems by Hall, Hyslop and Rees [1] is generalized to molecules. It is shown that this generalization retains the advantage of admitting the use of a larger class of trial wave functions, for example those with discontinuities, than is possible in the usual minimum energy principle. The further advantage that the upper bounds obtained by this treatment are always at least as good as those of the Rayleigh-Ritz method is also preserved.The theory is applied to the H2+ ion, potential energy curves are obtained for various “cut-off” wave functions, and the equilibrium internuclear distance is calculated. The optimization of the “cut-off” region so that the upper bound is minimized is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040103
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    Paper (German National Licenses)
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