Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation
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 f...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2014-01-01
|
| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/874102 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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. |
|---|---|
| ISSN: | 1110-662X 1687-529X |