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Interplay of electronic and nuclear degrees of freedom in a femtosecond-scale
 

Summary: Interplay of electronic and nuclear
degrees of freedom in a femtosecond-scale
photochemical reaction
Yusheng Dou a
Ben R. Torralva b
Roland E. Allen a
a
Institute for Quantum Studies and Department of Physics,
Texas A&M University, College Station, TX 77843
bChemistry and Materials Science,
Lawrence Livermore National Laboratory, Livermore, CA 94550
Abstract
The intricate dynamical processes in photochemical reactions are not fully accessible
to either experiment or conventional theory. Here we outline a technique for realis-
tic simulations in photochemistry, and demonstrate that it provides a remarkably
successful description of photoisomerization. One observes a nontrivial sequence of
events which include multiple electronic excitations, conversion of double bonds to
single bonds (and vice-versa), nonadiabatic depopulation of excited levels at avoided
crossings, vibrational energy redistribution, and an elegant interdependence of the
various electronic and vibrational degrees of freedom.

  

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

 

Collections: Physics