Abstract
Ab initio configuration interaction calculations have been performed to examine the electronic structure of trans- and cis-stilbene. The optimized structure of trans-stilbene in S 0 is characterized as a molecule in which phenyl groups are connected with the ethylenic part through normal C–C single bonds but not that in which the π-conjugated system is wholly delocalized over a molecule. The low-lying excited states, S 1, S 2, and S 3 states of the trans-form as well as the cis-one at the equilibrium geometry are mainly derived from π–π* single excitations.
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