Stereo-dynamics of the exchange reaction Ha+LiHb→LiHa+Hb and its isotopic variants

doi:10.1088/1674-1056/21/12/128201

Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 128201-128201.doi: 10.1088/1674-1056/21/12/128201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants

翟红生^a, 尹淑慧^b

a State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China;
b Department of Physics, Dalian Maritime University, Dalian 116026, China

收稿日期:2012-03-20 修回日期:2012-05-30 出版日期:2012-11-01 发布日期:2012-11-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11105022) and the Fundamental Research Funds for the Central Universities (Grant Nos. 2011QN142 and 2012QN066).

Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants

Zhai Hong-Sheng (翟红生)^a, Yin Shu-Hui (尹淑慧)^b

a State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China;
b Department of Physics, Dalian Maritime University, Dalian 116026, China

Received:2012-03-20 Revised:2012-05-30 Online:2012-11-01 Published:2012-11-01
Contact: Yin Shu-Hui E-mail:yinsh@dlmu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11105022) and the Fundamental Research Funds for the Central Universities (Grant Nos. 2011QN142 and 2012QN066).

摘要/Abstract

摘要： Quasi-classical trajectory (QCT) method is used to calculate the stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants based on an accurate potential energy surface reported by Prudente et al. [Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18]. The reactive probability of the title reaction is computed. The vector correlations and four polarization-dependent generalized differential cross sections (PDDCSs) at different collision energies are presented. The influences of the collision energy and the reagent rotation on the product polarization are studied in the present work. The results indicate that the product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The product polarization distributions of the title reaction and its isotopic variants exhibit distinct differences which may arise from different mass combinations.

关键词: quasi-classical trajectory, reaction stereo-dynamics, vector correlation, reactive probability

Abstract: Quasi-classical trajectory (QCT) method is used to calculate the stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants based on an accurate potential energy surface reported by Prudente et al. [Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18]. The reactive probability of the title reaction is computed. The vector correlations and four polarization-dependent generalized differential cross sections (PDDCSs) at different collision energies are presented. The influences of the collision energy and the reagent rotation on the product polarization are studied in the present work. The results indicate that the product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The product polarization distributions of the title reaction and its isotopic variants exhibit distinct differences which may arise from different mass combinations.

Key words: quasi-classical trajectory, reaction stereo-dynamics, vector correlation, reactive probability

中图分类号: (State selected dynamics and product distribution)

82.20.Bc

82.20.Kh (Potential energy surfaces for chemical reactions)

翟红生, 尹淑慧. Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants[J]. Chin. Phys. B, 2012, 21(12): 128201-128201.

Zhai Hong-Sheng (翟红生), Yin Shu-Hui (尹淑慧). Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants[J]. Chin. Phys. B, 2012, 21(12): 128201-128201.

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Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants

Stereo-dynamics of the exchange reaction H_a+LiH_b→LiH_a+H_b and its isotopic variants

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