S(~3P)+SH(X^2Π)→S_2(X^3∑_g^-)+H(~2S)反应在新势能面上的准经典轨线研究

STUDY OF THE S(~3P) + SH(X^2Π) →S_2(X^3∑_g^-) + H(~2S) REACTION ON A NEWLY POTENTIAL ENERGY SURFACE USING THE QUASI-CLASSICAL TRAJECTORY METHOD

基于新构建的全维双多体展开势能面,运用准经典轨线方法研究了S(~3P)+SH(X^2Π)→S_2(X^3∑_g^-)+H(~2S)反应.计算得到了反应的积分截面、热速率常数、矢量相关分布以及极化微分截面.对计算结果的分析表明,随着碰撞能的增加,积分反应截面有一个下降的趋势;而随着碰撞能的增加,产物的转动极化更趋向于面内反应机制.这些结果表明产物S2对于碰撞能的变化十分敏感.

Quasi-classical trajectory calculations for the reaction S （3p） ＋ SH （X2Π） →S2 （X3Σg-） ＋ H （2S） are performed by using a globally accurate double many-body expansion potential energy surface.The integral cross section,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 increasing of the collision energy,and the product rotation prefers an in-of-plane reaction mechanism with the collision energy increasing.Those results indicate that the product S2 is sensitively affected by collision energy.