✦ LIBER ✦

On symmetry dilemmas in ab initio SCF studies of allyl radical and ethylene

✍ Scribed by J.M. McKelvey; G. Berthier

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 628 KB
Volume: 41
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85397-3

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✦ Synopsis

The Thouiess instability conditions of the a&l radical have been investigated at the ab initia level using minimal and extended A0 basis sets. The main source of R~F-instab~ty is found in its pi-orbital system, but there is tendency for the resulting symmetry dilemma to disappear when approaching the Hartree-Fock limit. An analogous behavior is noted for the UHF solutions of ethylene.

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