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  • 1
    Digitale Medien
    Digitale Medien
    Analyses of the electronic collective motions by means of a nonlinear dynamical equationPresented at the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, 29 October-3 November 1979. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1523-1531 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A nonlinear dynamical equation for the electronic collective motion is presented by employing the traditional time-dependent procedure. The equation is applied to the model π-electron system of ethylene, and the effects of nonlinear interactions are investigated using its several states as reference states. It is shown that the nonlinear correlation plays an important role in describing the change of the lower excited states.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180620
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  • 2
    Digitale Medien
    Digitale Medien
    Structure of consistent ground state: Re - derivation of RPA vacuum and inclusion of higher RPA effects (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 489-503 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Here is presented a method to determine the consistent ground state (CGS) which satisfies the so-called killer condition for the excitation operator. This method may be called an extended application of the procedure employed by Weiner and Goscinski in deriving the random phase approximation (RPA) vacuum.The RPA vacuum is derived by solving the recurrence formula of the configuration coefficients of a multiconfigurational state vector. The role of boson approximation to the primitive p-h excitation operator is also investigated and by using the present formalism the cluster-expansion-type CGS is derived as the RPA vacuum under the boson approximation.Inclusion of the effects of a higher RPA in the CGS leads to the simultaneous equations of the configuration coefficients of the CGS. In including the effect of the second RPA, only the symmetry-broken CGS can exist. When the third RPA effect is involved instead of the second RPA, there can be a symmetry-adapted CGS, in which the picture of electron pairs acquired in the standard RPA vacuum is modified. Thus the exact CGS vectors are analytically obtained in the case of simple model systems of two or four electrons.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340602
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