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  • 1
    Electronic Resource
    Electronic Resource
    A generalized multistructural wave function (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 1207-1214 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A generalized multistructural (GMS) wave function is presented which combines the advantages of the self-consistent-field molecular orbital (SCF-MO) and valence bond (VB) models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. This wave function is particularly suitable to treat situations where the description of the molecular state requires localized wave functions. It also provides a very convenient way of treating the electron correlation problem, avoiding large configuration interaction (CI) expansions. The final wave functions are much more compact and easier to interpret than the ones obtained by the conventional methods, using orthogonal orbitals. Applications of the GMS wave functions to a variety of systems are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465364
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ground and first excited states of fractionally charged sodium atoms (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 219-224 
    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 energy levels in sodium atoms with quarks attached to the nucleus are obtained using the configuration interaction method. It is found that the calculated 3p (2P) → 3s (2S) electronic transition in the Na-1/3 quark-atom system is in agreement with that predicted by extrapolation of experimental data. Also, ionization potentials of fractionally charged sodium atoms are discussed. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480402
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    Paper (German National Licenses)
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