摘要
We present a theoretical study of the H+OCl system on an accurate ab initio potential energy surface(PES)investigated by Peterson et al.[J.Chem.Phys.113(2000)6186].Both the exact time-dependent quantum wave packet(TDWP)and quasi-classical trajectory(QCT)methods are employed.The results of reaction probabilities for total angular momentum J=0 and the integral cross section calculated by the TDWP are in good agreement with the QCT ones.Additionally,the nearly forward-backward symmetric product scattering angular distributions and the weak products'rotational alignment effect obtained by the QCT calculations are attributed to a long-lived intermediate reaction process.
作者
LI Ya-Min
CHE Ru-Xin
LI Ying
DONG Bin
李亚民;车如心;李英;董滨(Department of Environmental and Chemical Engineering,Dalian Jiaotong University,Dalian 116028;College of Environmental Science and Engineering,Tongji University,Shanghai 200092)
基金
Supported by the National Natural Science Foundation of China under Grant No 20906007.
