标题:Quasi-classical trajectory approach to the stereo-dynamics of the reaction F plus HO -> HF plus O
作者:Zhao Juan; Xu Yan; Zhao Xian; Meng QingTian
作者机构:[Zhao Juan; Xu Yan; Meng QingTian] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China.; [Zhao Xian] Shandong Univ, State Key Lab 更多
通讯作者:Meng, Q T
通讯作者地址:[Meng, QT]Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China.
来源:SCIENCE CHINA-CHEMISTRY
出版年:2010
卷:53
期:4
页码:927-932
DOI:10.1007/s11426-010-0043-x
关键词:product polarization; F plus HO reaction; quasi-classical trajectory;; vector correlations
摘要:Quasi-classical trajectory (QCT) calculations are employed for the reaction F + HO(0,0) -> HF + O based on the adiabatic potential energy surface (PES) of the ground (3)A '' triplet state. The average rotational alignment factor < P(2)(j'.k)> as a function of collision energy and the four polarization dependent generalized differential cross sections have been calculated in the center-of-mass (CM) frame, separately. The distribution P(theta(r)) of the angle between k and j', the distribution P(phi(r)) of dihedral angle denoting k-k'-j' correlation, and the angular distribution P(theta(r), phi(r)) of product rotational vectors in the form of polar plots are calculated as well. The effect of Heavy-Light-Heavy (HLH) mass combination and atom F's relatively strong absorbability to charges on the alignment and the orientation of product molecule HF rotational angular momentum vectors j' is revealed.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:8
Scopus被引频次:7
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-77953302633&doi=10.1007%2fs11426-010-0043-x&partnerID=40&md5=cf732472ee388a459161f2565de6ae6e
TOP