Quantum wave packet study of the C(1D) plus H2 reaction

The C(D-1) + H-2 reaction was studied by the time-dependent quantum wave packet method. Coupled channel calculations have been carried out to get initial state-specified (nu(0) = 0, j(0) = 0) integral cross section and rate constant. All projection quantum numbers K were considered for each total angular momentum J value. At room temperature, the rate constant is reasonably in good agreement with the experimental value. Comparisons between the integral cross section and other theoretical results were also made. Initial state-specified (nu(0) = 0, j(0) = 1, 2) rate constants were calculated by using the uniform J-shifting approximation. Only a slight increase for initial rotational excitations of H-2 was found. (C) 2009 Elsevier B.V. All rights reserved.