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DODS natural-orbital CI (DODS-NO CI) approach to the excited states of unstable molecules: twisted substituted ethyelenes

✍ Scribed by K. Yamaguchi; S. Yabushita; O. Minokawa; T. Fueno

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 436 KB
Volume: 59
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)89100-3

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✦ Synopsis

The electronic structures of the excited states of a few substituted ethylenes in the planar and perpendicularly twisted forms were investigated by the RHF CI and DOD%NO CI methods in the INDO approximation. It was found that the htrer method provides reasonable descriptions of the lower-lying excited states of bc*& conformations. The limited DODS-NO CI method thus seems to be reliable enough for theoretical investigations of the excited states of unstable molecules. DODS-NO CI(51) sz RHF CL(51) DODS-NO CI(51) a) Dihcdra! angle w = 10" at 0 = 90".