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Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(3P)+H2→SH+H
Author(s): 
Pages: 584-590
Year: Issue:  6
Journal: Chinese Physics B

Keyword:  stereodynamicsQCT methodvector correlationvibrational and rotational excitation;
Abstract: Quasiclassical trajectory(QCT) calculations are first carried out to study the stereodynamics of the S(3P) + H2→ SH+ H reaction based on the ab initio 13A potential energy surface(PES)(Lu¨ et al. 2012 J. Chem. Phys. 136 094308). The QCT-calculated reaction probabilities and cross sections for the S + H2(v = 0, j = 0) reaction are in good agreement with the previous quantum mechanics(QM) results. The vector properties including the alignment, orientation, and polarizationdependent differential cross sections(PDDCSs) of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.
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