✦ LIBER ✦

Influence of molecular geometry on valence space for quasidegenerate many-body perturbation theory

✍ Scribed by Mark R. Hoffmann; Xiao-Chaun Wang; Karl F. Freed

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 590 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80273-7

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✦ Synopsis

The Be-H2 insertion reaction is used as a model to study the application of quasidegenerate many-body perturbation theory (QDMBPT) to polyatomic molecules where the pattern of quasidegenerate orbitals varies greatly with geometry. Full active valence space QDMBPT calculations are compared with the exact solutions within the basis and with previous QDMBPT computations that retain only a pair of quasidegenerate valence orbitals.

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