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

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 63401-063401.doi: 10.1088/1674-1056/22/6/063401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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)

赵丹^{a b}, 楚天舒^{b c}, 郝策^a

a School of Chemical Engineering, Dalian University of Technology, Dalian 116023, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China

收稿日期:2012-09-05 修回日期:2012-11-07 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
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).

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)

Zhao Dan (赵丹)^{a b}, Chu Tian-Shu (楚天舒)^{b c}, Hao Ce (郝策)^a

a School of Chemical Engineering, Dalian University of Technology, Dalian 116023, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
c Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China

Received:2012-09-05 Revised:2012-11-07 Online:2013-05-01 Published:2013-05-01
Contact: Chu Tian-Shu E-mail:tschu@dicp.ac.cn; tschu008@163.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: stereodynamics, quasi-classical trajectory, rotational excitation, vibrational excitation

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.

Key words: stereodynamics, quasi-classical trajectory, rotational excitation, vibrational excitation

中图分类号: (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))

34.10.+x

34.50.Lf (Chemical reactions) 31.15.xv (Molecular dynamics and other numerical methods)

赵丹, 楚天舒, 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)[J]. 中国物理B, 2013, 22(6): 63401-063401.

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)[J]. Chin. Phys. B, 2013, 22(6): 63401-063401.

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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)

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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