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  • Atomic, Molecular and Optical Physics  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 429-437 
    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: First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh-Schrödinger perturbation theory and an SCF-LCAO basis. The σ contribution is included by an additive scheme. The polarization of the σ electrons is partially accounted for through an empirical correction. Results compare satisfactorily with a configuration interaction perturbation calculation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100306
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    SCF Theory of multiplet states (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 725-736 
    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 SCF theory of multiplet monodeterminantal states is described from a comprehensive viewpoint. In this context, the formalism and derived theorems are developed, as well as the description of a SCF closed-shell-like structure, namely the hypermultiplet. Numerical applications are discussed taking as a model the H2O molecule and its first positive ion. Wave functions of double ζ-quality, with computed molecular properties of 16 states are given.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170413
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  • 3
    Electronic Resource
    Electronic Resource
    Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 939-954 
    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: Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of Rayleigh-Schrödinger perturbation theory. Computations for π systems have been carried out using the PPP-SCF procedure. Results are discussed through the paper and compared with available experimental and theoretical information. Quadrupole moments are shown to be very sensitive to the quality of the wave functions, and the A and C polarizabilities are highly dependent on geometries.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160502
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