Quasiclassical Trajectory Calculation On The Reaction S+SH?S₂+H

During the past decades,with the rapid development of computing and experimental techniques,molecular reaction dynamics has made great progress and has gotten into a new stage of the state-to-state chemical dynamics.The theoretical and experimental study of the atomic and molecular collision reaction not only focused on the scalar properties but aslo were interested in vector properties of chemical reactions,such as the product's angular momentum.Meanwhile Han et al.have developed the stereo-dynamics quasi-classical trajectory?QCT?method to cope with the product rotational polarization.Compared with other methods,QCT method yields a faster computation speed and requires less computer memory.It is one of the effective methods for investigating atomic and molecular collision reaction stereo-dynamics.HS₂ plays an important role in atmospheric chemistry and combustion chemistry.The structure and optical properties of HS₂ has been widely studied.However,there are much less researchers who pay attention to the dynamical calculation of HS₂ compared with the researchers for HO2 or HSO.Based on an accurate potential surface for the electronic ground state of HS₂((3?32???using the double many-body expansion?DMBE?theory by Song and Varandas,we carry out the QCT calculations for the S+SH?S₂+H reaction.The integral cross sections,the rate constant,the distribution reflecting vector correlation,as well as the polarization-dependent differential cross section are obtained.The analysis of the results shows that the reaction cross section displays a decreasing behavior as the collision energy increases.The products are mainly forward scattering and the products rotation prefers an out-of-plane reaction mechanism with the increasing collision energy.By comparing the product polarization of reaction S+SD/T?S₂+D/T,the isotope effects have also been revealed.The paper can be divided into five chapters.The outline of the molecular reaction dynamics and stereo-dynamics is presented in Introduction.The QCT principle,the computational method,and the knowledge of potential energy surface are given in the second chapter.The vector correlations of the atomic and molecular reaction are presented in the third chapter.The three-dimensional dynamical properties of the reaction S+SH?S₂+H are presented in the fourth chapter.The fifth chapter is the conclusion,which makes a summary,about content involved the in this article.