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.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry