TY - JOUR
T1 - DODS natural-orbital CI (DODS-NO CI) approach to the excited states of unstable molecules
T2 - twisted substituted ethyelenes
AU - Yamaguchi, K.
AU - Yabushita, S.
AU - Minokawa, O.
AU - Fueno, T.
PY - 1978/11/15
Y1 - 1978/11/15
N2 - 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 DODS-NO CI methods in the INDO approximation. It was found that the latter methods provides reasonable descriptions of the lower-lying excited states of both conformations. The limited DODS-NO CI method thus seems to be reliable enough for thereotical investigations of the excited states of unstable molecules.
AB - 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 DODS-NO CI methods in the INDO approximation. It was found that the latter methods provides reasonable descriptions of the lower-lying excited states of both conformations. The limited DODS-NO CI method thus seems to be reliable enough for thereotical investigations of the excited states of unstable molecules.
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U2 - 10.1016/0009-2614(78)89100-3
DO - 10.1016/0009-2614(78)89100-3
M3 - Article
AN - SCOPUS:25544451214
SN - 0009-2614
VL - 59
SP - 303
EP - 307
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2
ER -