Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction.
A full dimensional ab initio potential energy surface for the CH5+ system based on coupled cluster electronic structure calculations and capable of describing the dissociation of methonium ion into methyl cation and molecular hydrogen (J. Phys. Chem. A 2006, 110, 1569) is used in quasiclassical trajectory calculations of the reaction CH3++HD-->CH2D++H2 for low collision energies of relevance to astrochemistry. Cross sections for the exchange are obtained at several relative translational energies and a fit to the energy dependence of the cross sections is used to obtain the rate constant at temperatures between 10 and 50 K. The calculated rate constant at 10 K agrees well with the previously reported experimental value. Internal energy distributions of the products are presented and discussed in the context of zero-point energy "noncompliance".
Christoffel
Kurt M
KM
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, 1521 Dickey Drive, Emory University, Atlanta, Georgia 30322, USA.
Jin
Zhong
Z
Braams
Bastiaan J
BJ
Bowman
Joel M
JM