外电场下溴化铯的分子结构和解离特性

doi:10.3969/j.issn.1007-5461.2022.03.003

量子电子学报 ›› 2022, Vol. 39 ›› Issue (3): 316-323.doi: 10.3969/j.issn.1007-5461.2022.03.003

外电场下溴化铯的分子结构和解离特性

安桓, 向梅*, 布玛丽亚.阿布力米提, 王兴晨, 郑敬严

( 新疆师范大学物理与电子工程学院, 新疆乌鲁木齐830054 )

收稿日期:2020-10-30 修回日期:2020-11-16 出版日期:2022-05-28 发布日期:2022-05-28
通讯作者: mei811014@126.com E-mail:mei811014@126.com
作者简介:安桓( 1994 - ), 甘肃武威人, 研究生, 主要从事原子与分子物理方面的研究。E-mail: 924555681@qq.com
基金资助:
Supported by National Natural Science Foundation of China (国家自然科学基金, 21763027), Xinjiang Regional Collaborative Innovation Project (新疆区域协同创新专项, 2019E0223), Xinjiang Tianshan Youth Project (新疆天山青年计划项目, 2018Q072), Bidding Project for the Key Laboratory of the Education Department of Xinjiang Normal University (新疆矿物发光材料及其微结构重点实验室招标课题, KWFG2011)

Molecular structure and dissociation characteristics of cesium bromide in external electric field

AN Huan, XIANG Mei*, Bumaliya Abulimiti, WANG Xingchen, ZHENG Jingyan

( College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China )

Received:2020-10-30 Revised:2020-11-16 Published:2022-05-28 Online:2022-05-28

摘要/Abstract

摘要： 利用Semi-empirical/PM6 方法, 研究了外电场(􀀀0.015 0.035 a.u.) 作用下溴化铯(CsBr) 分子的基态结构、键长、总能量、偶极矩、电荷分布、能隙、红外光谱、以及势能面的变化规律。研究结果表明: 在外电场作用下, CsBr 分子结构发生明显的变化。随着Cs-Br 键方向的外电场增大, 分子键长、电偶极矩、电荷布居数、能隙均逐渐减小, 而分子的总能量却逐渐增大, 同时分子红外光谱的最强峰发生蓝移; 而随着外加负向电场的增大, 分子势能面降低, 势垒逐渐变小直至消失。研究还发现强度为􀀀0.015 a.u. 的外电场会使Cs-Br 键断裂而发生分子解离, 这为大气层的保护提供了理论依据。

关键词: 光谱学, 分子解离, Semi-empirical, 溴化铯, 外电场

Abstract: The ground state structure, bond length, total energy, dipole moment, charge distribution, energy gap, infrared spectrum and potential energy surface of cesium bromide (CsBr) molecule under the action of external electric field (􀀀0:015 􀀀 0:035 a.u.) are studied by using Semi-empirical/PM6 method. The results show that the molecular structure of CsBr changes significantly under the action of an external electric field. With the increase of the external electric field in Cs-Br bond direction, the molecular bond length, electric dipole moment, electric charge population and energy gap gradually decrease, while the total energy gradually increases, and the strongest peak of the molecular infrared spectrum appears blue shift. On the other hand, with the increase of the applied negative electric field, the molecular potential energy surface decreases, and the potential barrier decreases gradually and finally disappears. It is also found that Cs-Br bond of CsBr molecules will be broken under an external electric field with an intensity of 􀀀0:015 a.u., leading to the dissociation of CsBr molecules, which provides a theoretical basis for the protection of the atmosphere.

Key words: spectroscopy, molecular dissociation, Semi-empirical, cesium bromide, external electric field

中图分类号:

O561.1

安桓, 向梅∗, 布玛丽亚.阿布力米提, 王兴晨, 郑敬严. 外电场下溴化铯的分子结构和解离特性[J]. 量子电子学报, 2022, 39(3): 316-323.

AN Huan, XIANG Mei, Bumaliya Abulimiti, WANG Xingchen, ZHENG Jingyan. Molecular structure and dissociation characteristics of cesium bromide in external electric field[J]. Chinese Journal of Quantum Electronics, 2022, 39(3): 316-323.

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外电场下溴化铯的分子结构和解离特性

Molecular structure and dissociation characteristics of cesium bromide in external electric field

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