Mechanism analysis of reaction based on the quantum state-to-state dynamics**Project supported by the National Natural Science Foundation of China (Grant No. 11674198), the Taishan Scholar Project of Shandong Province, China (Grant No. ts201511025), and the Science Fund from the Shandong Provincial Laboratory of Biophysics.

Abstract

We present a state-to-state dynamical calculation on the reaction S++H2→ SH+ + H based on an accurate X2A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc., are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.