The stereodynamic properties of the F + HO (v, j)→HF + O reaction on the 1A' and 3A' potential energy surfaces by quasi-classical trajectory: Initial excitation effect (v =1-3, j = 0 and v = 0, j =1-3)

doi:10.1088/1674-1056/22/6/063401

Abstract The stereodynamic properties of the F + HO (v, j) reaction are explored by quasi-classical trajectory (QCT) calculations performed on the ¹A' and ³A' potential energy surfaces (PESs). Based on the polarization-dependent differential cross sections (PDDCSs) and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrational-rotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the ³A' potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the ³A' potential energy surface than for the ¹A' potential energy surface.

Keywords: stereodynamics quasi-classical trajectory rotational excitation vibrational excitation

Received: 05 September 2012
Revised: 07 November 2012
Accepted manuscript online:

PACS:	34.10.+x	(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
	34.50.Lf	(Chemical reactions)
	31.15.xv	(Molecular dynamics and other numerical methods)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874096 and 20633070) and the Natural Science Foundation of Qingdao University, China (Grant No. 063-06300510).

Corresponding Authors: Chu Tian-Shu
E-mail: tschu@dicp.ac.cn; tschu008@163.com

Cite this article:

Zhao Dan (赵丹), Chu Tian-Shu (楚天舒), Hao Ce (郝策) The stereodynamic properties of the F + HO (v, j)→HF + O reaction on the ¹A' and ³A' potential energy surfaces by quasi-classical trajectory: Initial excitation effect (v =1-3, j = 0 and v = 0, j =1-3) 2013 Chin. Phys. B 22 063401

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The stereodynamic properties of the F + HO (v, j)→HF + O reaction on the 1A' and 3A' potential energy surfaces by quasi-classical trajectory: Initial excitation effect (v =1-3, j = 0 and v = 0, j =1-3)

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The stereodynamic properties of the F + HO (v, j)→HF + O reaction on the ¹A' and ³A' potential energy surfaces by quasi-classical trajectory: Initial excitation effect (v =1-3, j = 0 and v = 0, j =1-3)