A typical slow reaction H(~2S) + S_2(X^3-Σ_g^-) → SH(X^2Π)+S(~3P) on a new surface:Quantum dynamics calculations  

作　　者：魏巍 高守宝 孙兆鹏 宋玉志 孟庆田 

机构地区：[1]College of Physics and Electronics,Shandong Normal University [2]School of Physics,Shandong University

出　　处：《Chinese Physics B》2014年第7期377-381,共5页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11074151 and 11304185)

摘　　要：Quantum dynamics calculations for the title reaction H（2S） ＋ S2（X3∑g） → SH（X2П） ＋S（3P） are performed byusing a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274 （2011）]. The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS2 is slow to take place.Quantum dynamics calculations for the title reaction H（2S） ＋ S2（X3∑g） → SH（X2П） ＋S（3P） are performed byusing a globally accurate double many-body expansion potential energy surface [J. Phys. Chem. A 115 5274 （2011）]. The Chebyshev real wave packet propagation method is employed to obtain the dynamical information, such as reaction probability, initial state-specified integral cross section, and thermal rate constant. It is found not only that there is a reaction threshold near 0.7 eV in both reaction probabilities and integral cross section curves, but also that both the probability and cross section increase firstly and then decrease as the collision energy increases. The existence of the resonance structure in both the probability and cross section curves is ascribed to the deep potential well. The calculation of the rate constant reveals that the reaction occurring on the potential energy surface of the ground-state HS2 is slow to take place.

关 键 词：quantum dynamics Chebyshev real wave packet propagation H ＋ S2 

分 类 号：O413.1[理学—理论物理]