Quasi-classical trajectory approach to the O(1D)+HBr→OH+Br reaction stereo-dynamics on X1A′ potential energy surface

doi:10.1088/1674-1056/20/12/123401

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 123401-123401.doi: 10.1088/1674-1056/20/12/123401

Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface

李红, 郑斌, 尹吉庆, 孟庆田

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2011-03-25 修回日期:2011-05-04 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
¤Project supported by the National Natural Science Foundation of China (Grant No. 11074151), the National Basic Research Program of China (Grant No. 2011CB808105), and the Open Fund of the State Key Laboratory of High Field Laser Physics (Shanghai Institute of Optics and Fine Mechanics).

Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface

Li Hong(李红), Zheng Bin(郑斌), Yin Ji-Qing(尹吉庆), and Meng Qing-Tian(孟庆田)^†

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2011-03-25 Revised:2011-05-04 Online:2011-12-15 Published:2011-12-15
Supported by:
¤Project supported by the National Natural Science Foundation of China (Grant No. 11074151), the National Basic Research Program of China (Grant No. 2011CB808105), and the Open Fund of the State Key Laboratory of High Field Laser Physics (Shanghai Institute of Optics and Fine Mechanics).

摘要/Abstract

摘要： The vector properties of reaction O(¹D)+HBr→ OH+Br on the potential energy surface (PES) of X¹A′ ground singlet state are studied by using the quasi-classical trajectory (QCT) theory. The polarization-dependent differential cross sections (PDDCSs), the average rotational alignment factor 2(j′· k)>, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy-light-heavy (HLH) type mass combination and the deep well of PES.

关键词: product polarization, O+HBr reaction, quasi-classical trajectory, vector correlation

Abstract: The vector properties of reaction O(¹D)+HBr→ OH+Br on the potential energy surface (PES) of X¹A′ ground singlet state are studied by using the quasi-classical trajectory (QCT) theory. The polarization-dependent differential cross sections (PDDCSs), the average rotational alignment factor 2(j′· k)>, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy-light-heavy (HLH) type mass combination and the deep well of PES.

Key words: product polarization, O+HBr reaction, quasi-classical trajectory, vector correlation

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

李红, 郑斌, 尹吉庆, 孟庆田. Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface[J]. 中国物理B, 2011, 20(12): 123401-123401.

Li Hong(李红), Zheng Bin(郑斌), Yin Ji-Qing(尹吉庆), and Meng Qing-Tian(孟庆田) . Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface[J]. Chin. Phys. B, 2011, 20(12): 123401-123401.

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Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface

Quasi-classical trajectory approach to the O(¹D)+HBr→OH+Br reaction stereo-dynamics on X¹A′ potential energy surface

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