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Semiclassical electron-radiation-ion dynamics (SERID) and cis-trans photoisomerization of butadiene

Summary: Semiclassical electron-radiation-ion dynamics (SERID)
and cis-trans photoisomerization of butadiene
Yusheng Dou1
, Ben R. Torralva2
, and Roland E. Allen1
Physics Department, Texas A&M University, College Station, TX 77843
Chemistry and Materials Science, Lawrence Livermore National Laboratory,
Livermore, CA 94550
Detailed simulations are reported for the dynamics of electrons and nuclei during the cis-
trans isomerization of butadiene following a femtosecond-scale laser pulse. Our technique,
semiclassical electron-radiation-ion dynamics (SERID), is fully described in the text. The
one-electron Hamiltonian and ion-ion interactions employed in the present work are density-
functional-based. Following excitation of electrons by the laser pulse, all three C-C bonds in
the butadiene molecule become longer, as electrons are promoted from the HOMO to both
the LUMO and LUMO+1 levels. In the excited electronic state, the molecule rotates about
all of these bonds. There are then nonadiabatic events near avoided crossings, with elec-
tronic transitions to the ground state via creation of vibrational excitations. The molecule


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


Collections: Physics