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Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O(3P)+H2/HD
Qiang Wei*,Xing Li,Tie Li
Author NameAffiliationE-mail
Qiang Wei* Department of Applied Physics, Chongqing University of Technology, Chongqing 400050, China qiangwei2004@yahoo.cn 
Xing Li School of Physics and Optoelectronic Technology,Dalian University of Technology,Dalian 116024,China  
Tie Li Department of Applied Physics, Chongqing University of Technology, Chongqing 400050, China  
Abstract:
Theoretical studies of the dynamics of the reactions O(3P)+H2/HD(v=0, j=0)→OH+H have been performed with quasi-classical trajectory method (QCT) on an ab initio potential surface for the lowest triplet electronic state of H2O(3A" ). The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O+HD have a preference for populating highly internally excited states compared with the O+H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polar-ization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor.
Key words:  Quasi-classical trajectory, Isotope effect, Alignment, Orientation
FundProject:
Quasi-classical Trajectory Study of the Intramolecular Isotope Effect in the Reaction O(3P)+H2/HD
魏强*,李兴,李铁
摘要:
利用准经典轨线方法在BMS1解析势能面上研究了反应O(3P)+H2体系的动力学性质. 主要研究了同位素效应对该反应体系的积分截面、产物转动态分布、微分截面、产物角动量的取向和定向以及对极化微分截面的影响. 对于微分截面,还考虑了反应物初始振动量子数对微分截面的影响. 对反应O+HD与O+H2产生OH的转动发布进行比较,发现前者OH的转动激发更为明显. 微分截面的结果表明,振动量子数和同位素对散射方向有一定影响. 同位素取代对产物的取向和定向以及极化微分截面的影响也比较明显. 对以上结果利用已有的理论模型进行了分析,得到了合理的解释.
关键词:  准经典轨线,同位素,取向,定向
DOI:10.1088/1674-0068/22/05/523-528
分类号: