Methylenecyclopropene: local vision of the first 1B2 excited state
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DOI: 10.1007/s00894-016-3191-x
Abstract: AbstractThe 1A1 ground and the first 1B2 excited states of the methylenecyclopropene (triafulvene) are described by localized wave functions, based on 20 structures valence bond structures. The results are compared to CASSCF(4,4) calculations for both… read more here.
Keywords: state; excited state; trust factor; first 1b2 ... See more keywords