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Digitale Medien

Energies of vibrating and rotating molecules by ladder operators (1985)

Huber, Daniel

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 28 (1985), S. 245-267

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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 method which is well suited for calculating numerically the energies of the bent vibrating and rotating polyatomic molecule is given. By an analytical method using ladder operators the work of calculating the matrix elements of the Watson Hamiltonian is reduced to mere bookkeeping. This results in fast computation and good control of the errors introduced. To demonstrate the practical usefulness of the method, three test calculations on H2O and SO2 are reported and compared with results from the literature. It is intended to distribute the computer program developed to interested workers in the field.

Zusätzliches Material: 7 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560280208

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