Theoretical study of stereodynamics for reaction O(3P)+HCl

doi:10.1088/1674-1056/19/8/083402

中国物理B ›› 2010, Vol. 19 ›› Issue (8): 83402-083402.doi: 10.1088/1674-1056/19/8/083402

Theoretical study of stereodynamics for reaction O(³P)+HCl

朱通, 扈国栋, 陈建中, 刘新国, 张庆刚

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2009-06-24 修回日期:2009-11-23 出版日期:2010-08-15 发布日期:2010-08-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10474060 and 10504017), and the Natural Science Foundation of Shandong Province, China (Grant No. 2007A05).

Theoretical study of stereodynamics for reaction O(³P)+HCl

Zhu Tong(朱通), Hu Guo-Dong(扈国栋), Chen Jian-Zhong(陈建中), Liu Xin-Guo(刘新国), and Zhang Qing-Gang(张庆刚)^†

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2009-06-24 Revised:2009-11-23 Online:2010-08-15 Published:2010-08-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10474060 and 10504017), and the Natural Science Foundation of Shandong Province, China (Grant No. 2007A05).

摘要/Abstract

摘要： The vector correlation between products and reagents for reaction O(³P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground ³A'' state [Ramachandran and Peterson, J. Chem. Phys. 119 (2003) 9550]. The generalised differential cross section (2π/σ)(dσ₀₀/dω_t) is presented in the centre of mass frame. The distribution of dihedral angles, P(φ_r), and the distribution of angles between k and j', P(?_r), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.

Abstract: The vector correlation between products and reagents for reaction O(³P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground ³A'' state [Ramachandran and Peterson, J. Chem. Phys. 119 (2003) 9550]. The generalised differential cross section $(2\pi/\sigma)({\rm d}\sigma_{00}/{\rm d}\omega_t)$ is presented in the centre of mass frame. The distribution of dihedral angles, $P(\phi_r)$, and the distribution of angles between k and j', $P({\theta_r})$, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.

Key words: product rotational polarization, vector correlations, differential cross sections, quasi-classical trajectory

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution) 82.20.Kh (Potential energy surfaces for chemical reactions)

朱通, 扈国栋, 陈建中, 刘新国, 张庆刚. Theoretical study of stereodynamics for reaction O(³P)+HCl[J]. 中国物理B, 2010, 19(8): 83402-083402.

Zhu Tong(朱通), Hu Guo-Dong(扈国栋), Chen Jian-Zhong(陈建中), Liu Xin-Guo(刘新国), and Zhang Qing-Gang(张庆刚). Theoretical study of stereodynamics for reaction O(³P)+HCl[J]. Chin. Phys. B, 2010, 19(8): 83402-083402.

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Theoretical study of stereodynamics for reaction O(³P)+HCl

Theoretical study of stereodynamics for reaction O(³P)+HCl

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