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Another important coordinate in the photoisomerization of cis-stilbene

Summary: Another important coordinate in the
photoisomerization of cis-stilbene
Yusheng Dou a
Roland E. Allen a
aInstitute for Quantum Studies and Department of Physics,
Texas A&M University, College Station, TX 77843
Detailed simulations are reported for the coupled dynamics of electrons and nuclei in
the isomerization reaction of cis-stilbene stimulated by laser excitation. The results
demonstrate that, in addition to the traditional vinyl and vinyl-phenyl torsions, the
HCCH torsional coordinate of the vinyl group also makes a significant contribution
to the HOMO and LUMO couplings that yield nonradiative electronic transitions
to the ground state. Moreover, variations in the CCH angles of the vinyl group in
the vicinity of the HOMO-LUMO couplings indicate that pyramidalization of the
vinyl-group carbon atoms is strongly involved in these molecular orbital couplings.
1 Introduction
Photoisomerization of stilbene serves as a model for understanding both the
natural processes that convert light into molecular motion on a femtosecond
time scale, as observed in rhodopsins, and the effects of different solvents on
these processes [13]. Isomerization can start from either the cis or the trans


Source: Allen, Roland E. - Department of Physics and Astronomy, Texas A&M University


Collections: Physics