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Dipole and transition moments of SiH, PH and SH by ab initio effective valence shell Hamiltonian method

✍ Scribed by Jong Keun Park; Hosung Sun

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 483 KB
Volume: 195
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85546-m

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✦ Synopsis

The ab initio effective valence shell Hamiltonian method, based on quasi-degenerate many-body perturbation theory, is generalized to calculate molecular properties as well as the valence state energies. The procedure requires the evaluation of effective operators for each molecular property. Effective operators are perturbatively expanded in powers of correlation and contain contributions from excitations outside of the multireference valence space. To demonstrate the validity of this method, calculations for dipole moments of and transition moments between several low lying valence states of SiH, SiH+, PH, PH+, SH, and SH+ to the lowest nontrivial order in the correlations have been performed and compared with other theoretical calculations.

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