Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416898 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
Based on a recently developed potential energy surface and the semi-rigid vibrating rotor target model, a time-dependent wave packet dynamic study for the isotope effects of the Cl + CH4/CD4 reactions was conducted. The initial state-specific probabilities exhibited the replacement of hydrogen by deuterium significantly decreased the reaction ability, and the rovibrational excitations of the methane molecule favored the progress of the reaction. Additionally, the ground state rate constants are reported and compared with the experimental and other theoretical ones.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mao-you Yang, Chuan-Lu Yang,