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Ab initio effective Hamiltonian calculations on the valence states of SH and SH+

✍ Scribed by Jong Keun Park; Hosung Sun

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 399 KB
Volume: 194
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)86088-y

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✦ Synopsis

The second-order ab initio effective valence shell Hamiltonian of quasi-degenerate many-body perturbation theory has been used to determine the valence state potential energy curves of SH and SH +. The calculated spectroscopic constants of various valence states are in good agreement with those of experiments or configuration interaction calculations. The experimentally known B 2~, state has been closely examined. And it is confirmed that the B 2E state be the Rydberg 2E-state as suggested by Hirst and Guest. This conclusion is readily drawn from the unique nature of the effective valence shell Hamiltonian, which can simultaneously determine the valence states of a molecule and its ions.

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