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

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

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.

Keywords: product rotational polarization vector correlations differential cross sections quasi-classical trajectory

Received: 24 June 2009
Revised: 23 November 2009
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	82.20.Fd	(Collision theories; trajectory models)
	82.20.Hf	(Product distribution)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: 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).

Cite this article:

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 2010 Chin. Phys. B 19 083402

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

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