Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction

doi:10.1088/1674-1056/28/5/053401

中国物理B ›› 2019, Vol. 28 ›› Issue (5): 53401-053401.doi: 10.1088/1674-1056/28/5/053401

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction

Hongsheng Zhai(翟红生), Guanglei Liang(梁广雷), Junxia Ding(丁俊霞), Yufang Liu(刘玉芳)

1 College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China;
2 Spectral Measurement and Application of Infrared Material Key Laboratory of Henan Province, Academy of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China;
3 State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

收稿日期:2019-01-14 修回日期:2019-03-12 出版日期:2019-05-05 发布日期:2019-05-05
通讯作者: Hongsheng Zhai, Yufang Liu E-mail:hszhai@htu.cn;yf-liu@htu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274096 and 11604083).

Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction

Hongsheng Zhai(翟红生)^1,2, Guanglei Liang(梁广雷)^1,2, Junxia Ding(丁俊霞)³, Yufang Liu(刘玉芳)^1,2

1 College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China;
2 Spectral Measurement and Application of Infrared Material Key Laboratory of Henan Province, Academy of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China;
3 State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2019-01-14 Revised:2019-03-12 Online:2019-05-05 Published:2019-05-05
Contact: Hongsheng Zhai, Yufang Liu E-mail:hszhai@htu.cn;yf-liu@htu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274096 and 11604083).

摘要/Abstract

摘要：

A time-dependent quantum wave packet method is used to investigate the dynamics of the Li+ H(D)Cl reaction based on a new potential energy surface (J. Chem. Phys. 146 164305 (2017)). The reaction probabilities of the Coriolis coupled (CC) and centrifugal sudden (CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li+ HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li+ H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li+ DCl reaction than the Li+ HCl reaction. It is found that the isotope effect has a great influence on the title reaction.

关键词: isotope effect, Coriolis coupling, rate constant, quantum wave packet

Abstract:

Key words: isotope effect, Coriolis coupling, rate constant, quantum wave packet

中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

34.20.-b

82.20.Ej (Quantum theory of reaction cross section) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)

翟红生, 梁广雷, 丁俊霞, 刘玉芳. Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction[J]. 中国物理B, 2019, 28(5): 53401-053401.

Hongsheng Zhai(翟红生), Guanglei Liang(梁广雷), Junxia Ding(丁俊霞), Yufang Liu(刘玉芳). Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction[J]. Chin. Phys. B, 2019, 28(5): 53401-053401.

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Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction

Isotope effect and Coriolis coupling effect forthe Li + H(D)Cl→LiCl + H(D) reaction

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