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Dynamical properties of S(3P) + HD reaction on 13A″state and their quantum wavepacket calculation

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Abstract

The time-dependent wavepacket method is used to study the reaction dynamics of S(3P) + HD (v = 0, 1, 2) on the adiabatic 13A″ potential energy surface constructed by Han and coworkers [J. Chem. Phys. 2012, 136, 094308]. The reaction probabilities and integral cross sections as a function of collision energy are obtained and discussed. The results calculated by using the CC and the CS approximation have been compared, which suggests that for this direct abstraction reaction, the cheaper CS approximation calculation is valid enough in the quantum calculation. The investigation also shows that the reaction probabilities and integral cross sections tend to increase with collision energy. By analyzing the v-dependent behavior of the integral cross sections, the significant effect of the vibrational excitation of HD is found. Also found in the calculation is a significant resonance feature in the reaction probabilities versus collision energy. © 2014 Wiley Periodicals, Inc.

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