Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation
Joint Authors
Dou, Yusheng
Yuan, Shuai
Lo, Glenn V.
Shu, Kunxian
Zhao, Jie
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-10-27
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Shu, Kunxian& Zhao, Jie& Yuan, Shuai& Dou, Yusheng& Lo, Glenn V.. 2014. Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-11.
https://search.emarefa.net/detail/BIM-1037394
Modern Language Association (MLA)
Shu, Kunxian…[et al.]. Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation. International Journal of Photoenergy No. 2014 (2014), pp.1-11.
https://search.emarefa.net/detail/BIM-1037394
American Medical Association (AMA)
Shu, Kunxian& Zhao, Jie& Yuan, Shuai& Dou, Yusheng& Lo, Glenn V.. Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-11.
https://search.emarefa.net/detail/BIM-1037394
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1037394