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Detailed Dynamics of the Photodissociation of Cyclobutane Yusheng Dou,*,, Yibo Lei,, Anyang Li, Zhenyi Wen,, Ben R. Torralva,# Glenn V. Lo, and
 

Summary: Detailed Dynamics of the Photodissociation of Cyclobutane
Yusheng Dou,*,, Yibo Lei,, Anyang Li, Zhenyi Wen,, Ben R. Torralva,# Glenn V. Lo, and
Roland E. Allen
Bio-Informatics Institute, Chongqing UniVersity of Posts and Telecommunications, Chongqing, 400065,
People's Republic of China, Department of Physical Sciences, Nicholls State UniVersity, P.O. Box 2022,
Thibodaux, Louisiana 70310, Modern Physical Institute, Northwest UniVersity, Xi'an, 710069,
People's Republic of China, Chemistry and Materials Science, Lawrence LiVermore National Laboratory,
LiVermore, California 94550, and Department of Physics, Texas A&M UniVersity, College Station, Texas 77843
ReceiVed: September 29, 2006; In Final Form: December 4, 2006
Semiclassical electron-radiation-ion dynamics simulations are reported for the photodissociation of cyclobutane
into two molecules of ethylene. The results clearly show the formation of the tetramethylene intermediate
diradical, with dissociation completed in 400 fs. In addition, the potential energy surfaces of the electronic
ground state and lowest excited-state were calculated at the complete-active-space self-consistent-field/
multireference second-order perturbation theory (CASSCF/MRPT2) level with 6-31G* basis sets, along the
reaction path determined by the dynamics simulations. There are well-defined energy minima and maxima in
the intermediate state region. It is found that both C-C-C bond bending and rotation of the molecule (around
the central C-C bond) have important roles in determining the features of the potential energy surfaces for
the intermediate species. Finally, the simulations and potential energy surface calculations are applied together
in a discussion of the full mechanism for cyclobutane photodissociation.
Introduction

  

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

 

Collections: Physics