Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

doi:10.1088/1674-1056/23/12/123402

Abstract In this paper, the stereodynamics of Li+DF→LiF+D reaction is investigated by the quasi-classical trajectory (QCT) method on the ²A' potential energy surface (PES) at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v=1-6. The product angular distributions P(θr) and P(ør) are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections (PDDCSs), i.e., the PDDCS₀₀ and PDDCS₂₂₊ are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.

Keywords: quasi-classical trajectory (QCT) stereodynamics polarization-dependent generalized differential cross sections

Received: 25 March 2014
Revised: 03 July 2014
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.Fd	(Collision theories; trajectory models)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the Fund from the Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor (ITER) (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).

Corresponding Authors: Shi Ying, Xie Ting-Xian
E-mail: shi_ying@jlu.edu.cn;xietingx@djtu.edu.cn

Cite this article:

Zhang Ying-Ying (张莹莹), Li Shu-Juan (李淑娟), Shi Ying (石英), Xie Ting-Xian (解廷献), Jin Ming-Xing (金明星) Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction 2014 Chin. Phys. B 23 123402


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Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

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