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Digitale Medien

Hypervirial SCF treatment for vibrational energy levels of triatomic molecules (1987)

Zúñiga, J. ; Hidalgo, A. ; Bernabé, F. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 32 (1987), S. 511-516

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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: The SCF method for the calculation of energy levels of triatomic molecules is applied using the hypervirial perturbative procedure for solving the coupled equations. This treatment allows to obtain in a recursive way the energy corrections and the expectation values required in the SCF treatment, avoiding the explicit calculation of the wave functions. A numerical application is made to the SO2 and O3 molecules, comparing our results with those obtained by other methods.

Zusätzliches Material: 2 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560320411

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