TimeDependent Quantum Dynamics of T+CH4 rightarrow CH3+HT Reaction
Abstract
Reaction probability, cross section and rate constant are studied for polyatomic reaction T+CH_{4}rightarrow CH_{3}+HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the timedependent wavepacket method, and the wavepacket is propagated by the splitoperator 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+H_{2} and H+CH_{4}. The comparisons with the H+CH_{4} reaction are described.
 Publication:

Chinese Physics Letters
 Pub Date:
 May 2004
 DOI:
 10.1088/0256307X/21/5/019
 Bibcode:
 2004ChPhL..21..832B