O+HCl→OH+Cl反应的立体动力学的准经典轨线研究

高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (5): 1034.

O+HCl→OH+Cl反应的立体动力学的准经典轨线研究

许雪松^1,2, 张文芹¹, 段丽华¹, 陈茂笃¹

1. 大连理工大学物理与光电工程学院, 大连 116024;
2. 大连海事大学物理系, 大连 116026

收稿日期:2009-09-07 出版日期:2010-05-10 发布日期:2010-05-10
通讯作者: 陈茂笃, 男, 博士, 副教授, 博士生导师, 主要从事立体动力学研究. E-mail: mdchen@dlut.edu.cn
基金资助:
国家自然科学基金(批准号: 10604012)和辽宁省教育厅2009年度高等学校科研项目(批准号: 2009A099)资助.

Quasi-Classical Trajectory Study of Stereodynamics for the O+HCl→OH+Cl Reaction

XU Xue-Song^1,2, ZHANG Wen-Qin¹, DUAN Li-Hua¹, CHEN Mao-Du^1*

1. School of Physics and Optoelectronic, Dalian University of Technology, Dalian 116024, China;
2. Department of Physics, Dalian Martime University, Dalian 116026, China

Received:2009-09-07 Online:2010-05-10 Published:2010-05-10
Contact: CHEN Mao-Du. E-mail: mdchen@dlut.edu.cn
Supported by:
国家自然科学基金(批准号: 10604012)和辽宁省教育厅2009年度高等学校科研项目(批准号: 2009A099)资助.

摘要/Abstract

摘要：

运用准经典轨线方法, 基于Peterson从头计算势能面对O+HCl→OH+Cl反应的立体动力学性质进行了研究. 讨论了在31.77和51.04 kJ/mol两种碰撞能情况下极化依赖的微分反应截面(2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t), (2π/σ)(dσ₂₂₊/dω_t)和(2π/σ)(dσ_21-/dω_t)以及描述k-j′两矢量相关和k-k′-j′三矢量相关的分布函数P(θ_r)和P(φ_r). 计算得到的P(θ_r)分布表明, 产物分子的转动角动量j′具有强烈的取向分布, 并且产物转动角动量的取向效应对散射能的变化比较敏感. 而P(φ_r)的分布表明, 产物分子虽然具有沿着y轴的取向效应, 但是没有明显的定向效应.

关键词: 极化微分反应截面; 矢量相关; 立体动力学; 准经典轨线方法

Abstract:

The stereodynamics of the O+HClOH+Cl chemical reaction were carried out with the quasi-classical trajectory method on Peterson ab initio potential energy surface. Four generalized polarization-depen-dent differential cross sections(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt) and (2π/σ)(dσ_21-/dω_t), the P(θ_r) distributions describing the k-j′ correlation and the dihedral angle distributions P(φ_r) describing the k-k′-j′ correlation are discussed under two collision energies 31.77 and 51.04 kJ/mol. The distribution of P(θ_r) shows that the degree of the rotational alignment of the product OH molecule is strong and sensitive to the collision energy. While the distribution of P(φ_r) indicates that the OH molecule is mainly aligned along y axis and insensitive to the collision energies in the CM frame.

Key words: Polarization-dependent differential cross section; Vector correlation; Stereodynamics; Quasi-classical trajectory method

TrendMD:

许雪松, 张文芹, 段丽华, 陈茂笃. O+HCl→OH+Cl反应的立体动力学的准经典轨线研究. 高等学校化学学报, 2010, 31(5): 1034.

XU Xue-Song, ZHANG Wen-Qin, DUAN Li-Hua, CHEN Mao-Du*. Quasi-Classical Trajectory Study of Stereodynamics for the O+HCl→OH+Cl Reaction. Chem. J. Chinese Universities, 2010, 31(5): 1034.

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