Quasiclassical trajectory study of the reaction of fast H atoms with C-H stretch excited CHD3

Quasiclassical trajectory calculations are reported of the reactions H + CHD3 (nu(C-H stretch) = 0, 1) to give H-2 + CD3 and HD + CHD2 using a recent ab initio-based CH5 potential energy surface. The cross-sections, angular, and internal energy distributions are calculated at the initial relative kinetic energy of 1.53 eV in order to make comparisons with corresponding recent experiments [J.P. Camden, H.A. Bechtel, D.J.Akeny Brown, R.N. Zare, J. Chem. Phys. 124 (2006) 034311]. (c) 2006 Elsevier B.V. All rights reserved.