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International Journal of Photoenergy
Volume 2014, Article ID 874102, 11 pages
http://dx.doi.org/10.1155/2014/874102
Research Article

Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation

1Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
2Department of Physical Sciences, Nicholls State University, P.O. Box 2022, Thibodaux, LA 70310, USA

Received 8 May 2014; Accepted 27 June 2014; Published 27 October 2014

Academic Editor: Fuli Li

Copyright © 2014 Kunxian Shu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The response to ultrashort laser pulses of two stacked benzene molecules has been studied by semiclassical dynamics simulation; two typical pathways were found following excitation of one of the benzene molecules by a 25 fs (FWHM), 4.7 eV photon. With a fluence of 40.49 J/m2, the stacked molecules form a cyclobutane benzene dimer; the formation of the two covalent bonds linking two benzenes occurs asynchronously after the excimer decays to electronic ground state. With a fluence of 43.26 J/m2, only one bond is formed, which breaks about 50 fs after formation, followed by separation into the two molecules. The deformation of benzene ring is found to play an important role in the bond cleavage.