Abstract
Time-dependent wave packet (TDWP) and quasic-classical trajectory (QCT) methods were employed to study the title reaction and its isotopic variants on a new potential energy surface (PES) of 4A′′ state over the range of collision energies, starting from the reaction threshold to 1.0 eV. We took the Coriolis coupling (CC) effect into account and presented the comparison between the CC and the centrifugal sudden (CS) approximation calculations. Reaction probabilities obtained using the different methods were thoroughly compared as a function of the collision energy for a series of total angular momentum J values. Significant differences of integral cross section between CC and CS results have been observed. The QCT-calculated cross sections and probabilities reproduced well the CC results over most of the collision energy range. In addition, the attack angle dependent reaction probabilities of the title reaction at J = 0 were calculated. The reaction probabilities were found to be strongly dependent on the attack angle. The influences of the reactant vibration excitation on the attack angle dependent reaction probabilities were also studied in detail.
Published Version
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