Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

doi:10.1088/1674-1056/22/11/113401

Abstract A state-to-state dynamics analysis for the Li+HF (v = 0, j = 0)→LiF (v’, j’)+H collision reaction has been performed through quasiclassical trajectory (QCT) calculations. It is found that the differential cross section (DCS) of the LiF products from the title reaction is preferentially backward scattering for v’=0, yet forward scattering for v’=1 and 2. For v’=3, the DCS exhibits forward, backward, and sideways scatterings. The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08% of reaction trajectories undergo the direct reaction mechanism. The values of the polarization parameters a_1-^{1} and a₀^{2} demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. These product polarization results agree well with the recent quantum mechanical studies. The mechanism of these results was proposed and discussed in detail.

Keywords: product polarization collision reaction state-to-state resolved differential cross section quasi-classical trajectory

Received: 26 March 2013
Revised: 28 May 2013
Accepted manuscript online:

PACS:	34.50.Pi
	34.50.Lf	(Chemical reactions)
	82.20.Bc	(State selected dynamics and product distribution)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 21003062) and the Foundation for Outstanding Yong Scientist of Shandong Province, China (Grant No. BS2012SF002).

Corresponding Authors: Yue Xian-Fang
E-mail: xfyuejnu@gmail.com

Cite this article:

Yue Xian-Fang (岳现房) Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction 2013 Chin. Phys. B 22 113401

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Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

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