Quantum mechanical and quasi-classical trajectory study of the C(~1D) + H_2 reaction dynamics

摘要

First accurate quantum mechanical (QM) calculations of integral and differential cross sections for the C(~1D) + H_2 (v = 0, j = 0,1) insertion reaction have been performed on a newly developed ab initio potential energy surface [B. Bussery-Honvault et al., J. Chem. Phys. 115, 10701 (2001)]. These results have been compared with those obtained with a quasi-classical trajectory (QCT) method. A Gaussian-weighted binning procedure to assign product quantum states in the QCT calculations yields vibrational branching ratios and rotational distributions in better agreement with the QM calculations than those obtained when the usual histogramatic binning method is employed. This is the first time that the Caussian-weighted binning procedure is used for an insertion reaction.