T. Zyubina, T. Zyubina, Gap‐Sue Kim
Jun 20, 2002
Citations
0
Influential Citations
17
Citations
Journal
Chemical Physics Letters
Abstract
Abstract Density functional B3LYP calculations have been performed to investigate dissociation pathways of benzene trication in order to understand the mechanism of dissociative ionization of benzene after irradiation in intense laser fields. Numerous decomposition products can be formed: H 2 CCCH 2+ +C 3 H 3 + (with the activation barrier of 38.4 kcal/mol), cyclobutadiene dication C 4 H 4 2+ +C 2 H 2 + (53.0 kcal/mol), C 6 H 5 2+ +H + (64–65 kcal/mol), etc. The C 2 H 2 + detachment channels have the highest exothermicity (−131 to −138 kcal/mol), followed by C 3 H 3 + detachment (−125.7) and finally H + detachment (−83.7). The fragments are expected to be produced with high-translational energy due to high Coulomb repulsion energy barriers.