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

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

Abstract

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.

Keywords: isotope effect Coriolis coupling rate constant quantum wave packet

Received: 14 January 2019
Revised: 12 March 2019
Accepted manuscript online:

PACS:	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	82.20.Ej	(Quantum theory of reaction cross section)
	82.20.Pm	(Rate constants, reaction cross sections, and activation energies)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11274096 and 11604083).

Corresponding Authors: Hongsheng Zhai, Yufang Liu
E-mail: hszhai@htu.cn;yf-liu@htu.cn

Cite this article:

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 2019 Chin. Phys. B 28 053401

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

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