Quantum wave packet study of the reaction

The C ( 1 D ) + 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 ( ν 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 ( ν 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 H2 was found.