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Digitale Medien

Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems (1989)

Hidalgo, A. ; Zúñiga, J. ; Bastida, A. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 36 (1989), S. 49-60

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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: A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.

Zusätzliches Material: 8 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560360107

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