Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S (3P) ＋ H2→ SH ＋ H  

作　　者：单广玲 王美山 杨传路 李艳青 

机构地区：[1]School of Physics and Optoelectronic Engineering, Ludong University

出　　处：《Chinese Physics B》2014年第6期580-586,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11074103,10974078,and 11174117);the Discipline Construction Fund of Ludong University,China

摘　　要：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 13Atr potential energy surface （PES） （Lii etal. 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 polarization- dependent 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.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 13Atr potential energy surface （PES） （Lii etal. 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 polarization- dependent 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.

关 键 词：STEREODYNAMICS QCT method vector correlation vibrational and rotational excitation 

分 类 号：O413.1[理学—理论物理]