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Basis set dependence of ab initio geometry predictions for AB4 molecules

✍ Scribed by Steven R. Ungemach; Henry F. Schaefer III

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 299 KB
Volume: 38
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80004-8

No coin nor oath required. For personal study only.

✦ Synopsis

Theoretical predictions of AB4 molecular structures are very sensitive to choice of basis set. This has been previously demonstrated for the SH4 and SF4 molecules. Here it is shown that while both minimum and double zeta basis sets predict ClK$ to have a C4v structure, the addition of d functions on CI results in a Czv Seometry, similar to the experimentally known structure of SF,.

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