Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5364707 | Applied Surface Science | 2007 | 5 Pages |
Abstract
A semiclassical dynamics simulation study is reported for the ring opening reaction of 1,3-cyclohexadiene (CHD) triggered by a femtosecond-scale laser pulse. The results clearly demonstrate that, following the excitation by the laser pulse, the ring opening occurs at â¼110Â fs and the molecule decays to the ground electronic state at â¼210Â fs due to non-adiabatic transition of electrons from LUMO to HOMO orbitals. Isomerization of the product of the ring opening reaction, 1,3,5-hexatriene (HT), to various stable isomers are also well demonstrated by the simulations.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yusheng Dou, Shuai Yuan, Glenn V. Lo,