Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

doi:10.1088/1674-1056/21/1/013401

Abstract We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of $p(\theta_{\rm r})$, $p(\phi_{\rm r})$, and $p(\theta_{\rm r}, \phi_{\rm r})$, which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.

Keywords: quasi-classical trajectory vector correlation cross sections stereodynamics

Received: 06 May 2011
Revised: 22 June 2011
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

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

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Li Shu-Juan(李淑娟), Shi Ying(石英), Xie Ting-Xian(解廷献), and Jin Ming-Xing(金明星) Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction 2012 Chin. Phys. B 21 013401

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Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

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