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

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (5): 1034.

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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.

Abstract

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:

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[J]. Chem. J. Chinese Universities, 2010, 31(5): 1034.

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

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