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Sur la theorie des equations de Hartree-Fock dependent du temps. V. Etude d'un modele spherique a 2 electrons. Calcul du tenseur d'hyperpolarisabilite d'ordre 3 (1989)

van Groenendael, F. Smet et A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 36 (1989), S. 67-91

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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: In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree-Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation-perturbation method.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560360109

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