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Detailed mechanism for trans-cis photoisomerization of butadiene following a femtosecond-scale laser pulse
 

Summary: Detailed mechanism for trans-cis photoisomerization of butadiene
following a femtosecond-scale laser pulse
Yusheng Dou1
, Ben R. Torralva2
, and Roland E. Allen1
1
Physics Department, Texas A&M University, College Station, TX 77843
2
Chemistry and Materials Science, Lawrence Livermore National Laboratory, CA 94550
Abstract
The detailed dynamical processes involved in trans cis photoisomerization of butadiene
have been studied in realistic simulations, employing a technique which is described in the
text. Many interesting features are observed, including the following sequence of events:
(i) The initial electronic excitation converts the central single bond to a double bond, and the
terminal double bonds to single bonds, so that the molecule at first rotates about only these
end bonds. (ii) There is then a series of rapid nonadiabatic transfers of population among
electronic states near the HOMO-LUMO gap, which ultimately result in depopulation of the
excited states. (iii) The bonds consequently revert to their original ground-state character,
permitting a continuous rotation about the central single bond. At the end, the molecule is
essentially in the ground electronic state for the new conformation. The simulation results

  

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

 

Collections: Physics