Dynamics of the Au+H2 reaction by time-dependent wave packet and quasi-classical trajectory methods

作     者：Yong Zhang Chengguo Jiang 张勇;姜成果

作者机构：Department of PhysicsTonghua Normal UniversityTonghua 134002China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2019年第28卷第12期

页      面：142-147页

核心收录：

学科分类：07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

主　　题：reaction probability integral cross section time-dependent wave packet quasi-classical trajectory 

摘      要：Dynamics of the Au + H2 reaction are studied using time-dependent wave packet(TDWP) and quasi-classical trajectory(QCT) methods based on a new potential energy surface [Int. J. Quantum Chem. 118 e25493(2018)]. The dynamic properties such as reaction probability, integral cross section, differential cross section and the distribution of product are studied at state-to-state level of theory. Furthermore, the present results are compared with the theoretical studies *** results indicate that the complex-forming reaction mechanism is dominated in the reaction in the low collision energy region and the abstract reaction mechanism plays a dominant role at high collision energies. Different from previous theoretical calculations, the side-ways scattering signals are found in the present work and become more and more apparent with increasing collision energy.