Equilibrium geometry and dynamics of the valence excited states of 1,3-butadiene

U. Dinur, R. J. Hemley, M. Karplus

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


Franck-Condon factors are calculated for alternative forms of the potential energy surface of the 11Bu+ excited state of butadiene. A comparison of these results with the experimental absorption spectrum indicates that the 11Bu+ state of butadiene may have a nonplanar minimum, but that the twist around a terminal bond is no larger than 30°; for the 21Ag- excited state larger distortions from planarity may occur. In treating the transition from a planar ground state to nonplanar excited states, we have shown that a large number of modes and combination terms have significant Franck-Condon factors. The complex nature of the excited-state surfaces and the coupling between the 11Bu+ and 21Ag- states are discussed and suggested as an explanation of some of the unusual photophysical properties of butadiene.

Original languageEnglish
Pages (from-to)924-932
Number of pages9
JournalJournal of Physical Chemistry
Issue number6
StatePublished - 1 Jan 1983
Externally publishedYes

ASJC Scopus subject areas

  • Engineering (all)
  • Physical and Theoretical Chemistry


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