Time-Dependent Quantum Dynamics of T+CH4 rightarrow CH3+HT Reaction
Abstract
Reaction probability, cross section and rate constant are studied for polyatomic reaction T+CH4rightarrow CH3+HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the time-dependent wavepacket method, and the wavepacket is propagated by the split-operator method. The calculation exhibits a variety of features that can be used for comparison with future experimental investigations. The reaction probability as a function of the translational energy shows slight oscillatory structures, similar to those observed in H abstraction reactions H+H2 and H+CH4. The comparisons with the H+CH4 reaction are described.
- Publication:
-
Chinese Physics Letters
- Pub Date:
- May 2004
- DOI:
- 10.1088/0256-307X/21/5/019
- Bibcode:
- 2004ChPhL..21..832B