A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS

作者：Xu Guo Liang Liu Pei Liu Yan Lei Liu Yu Fang Yuan Wei and Zhang Xian Zhou College of Physics & Electronic Engineering Henan Normal University Xinxiang China

来源：Chinese Physics B, 2013, (06): 612-618.

• quasi-classical trajectory
• stereodynamics
• reaction cross section
• vector correlation

The quasi-classical trajectory(QCT) method is employed to calculate the stereodynamics of the abstraction reactions H/D+HS/DS based on an accurate potential energy surface [L S J,Zhang P Y,Han K L and He G Z 2012 J.Chem.Phys.136 094308].The reaction cross sections of the title reaction are computed,and the vector correlations for different collision energies and different initial vibrational states are presented.The influences of the collision energy and reagent vibration on the product polarization are studied,and the product polarizations of the title reactions are found to be distinctly different,which arises from the different mass factors,collision energies,and reagent vibrational states.

• 出版日期2013-4-27