溴乙烷在外电场下的光谱和解离特性

doi:10.7523/j.issn.2095-6134.2019.06.016

中国科学院大学学报 ›› 2019, Vol. 36 ›› Issue (6): 839-843.DOI: 10.7523/j.issn.2095-6134.2019.06.016

溴乙烷在外电场下的光谱和解离特性

靳亚茹¹, 刘玉柱^1,2, 段逸群¹, 张翔云¹, 尹文怡¹, 林华¹, 布玛丽亚·阿布力米提³

1. 南京信息工程大学江苏省大气海洋光电探测重点实验室, 南京 210044;
2. 江苏省大气环境与装备技术协同创新中心, 南京 210044;
3. 新疆师范大学物理与电子工程学院, 乌鲁木齐 830054

收稿日期:2018-04-02 修回日期:2018-06-08 发布日期:2019-11-15
通讯作者: 刘玉柱, 布玛丽亚·阿布力米提
基金资助:
Supported by the National Natural Science Foundation of China (U1932149, 21763027), Natural Science Foundation of Xinjiang (2017D01B36) and Natural Science Foundation of the Higher Education Institutions of Jiangsu Province (18KJA140002)

Dissociation characteristics of bromoethane under external electric fields

JIN Yaru¹, LIU Yuzhu^1,2, DUAN Yiqun¹, ZHANG Xiangyun¹, YIN Wenyi¹, LIN Hua¹, ABULIMITI Bumaliya³

1. Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science&Technology, Nanjing 210044, China;
2. Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET), Nanjing 210044, China;
3. College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China

Received:2018-04-02 Revised:2018-06-08 Published:2019-11-15
Supported by:
Supported by the National Natural Science Foundation of China (U1932149, 21763027), Natural Science Foundation of Xinjiang (2017D01B36) and Natural Science Foundation of the Higher Education Institutions of Jiangsu Province (18KJA140002)

摘要/Abstract

摘要： 溴乙烷在太阳辐射下解离生成溴自由基，破坏大气臭氧层，因此有必要采取措施对其进行降解。采用密度泛函理论（DFT）方法，在B3LYP/6-31G+（d，p）水平上计算外电场（0~0.028 5 a.u.）下溴乙烷的解离特性和光谱特征。计算结果表明，随着Z轴方向的电场强度从0 a.u.增加到0.028 5 a.u.，分子体系总能量逐渐减小。同时在这一过程中，能隙单调变小，偶极矩逐渐增大。计算的溴乙烷解离势能曲线显示，强度为0.030 a.u.的外电场将使C-Br键断裂。以上这些结果为溴乙烷进行电场降解提供了重要信息。

关键词: 溴乙烷, 密度泛函理论, 降解, 外电场, 红外光谱

Abstract: Bromoethane dissociates and generates the bromine radical under the radiation from the sun, which destroys the atmospheric ozone layer. So, it is necessary to take effective measures to degrade bromoethane. We use the density function theory (DFT) and calculate the dissociation properties and spectral characteristics of bromoethane under the external electric fields (0-0.028 5 a.u.) at the B3LYP/6-31G+(d,p) level. It is showed that the total energy of the molecule decreases as the external field increases from 0 a.u. to 0.028 5 a.u. along the Z-axis. Meanwhile, the energy gap decreases monotonically and the dipole moment increases. It is shown in the potential energy curves that the electric field of 0.030 a.u. is strong enough to break the C-Br bond. The results provide important information for the degradation of bromoethane under external electric fields.

Key words: bromoethane, DFT, degradation, external electric field

中图分类号:

O643.1

靳亚茹, 刘玉柱, 段逸群, 张翔云, 尹文怡, 林华, 布玛丽亚·阿布力米提. 溴乙烷在外电场下的光谱和解离特性[J]. 中国科学院大学学报, 2019, 36(6): 839-843.

JIN Yaru, LIU Yuzhu, DUAN Yiqun, ZHANG Xiangyun, YIN Wenyi, LIN Hua, ABULIMITI Bumaliya. Dissociation characteristics of bromoethane under external electric fields[J]. , 2019, 36(6): 839-843.

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溴乙烷在外电场下的光谱和解离特性

Dissociation characteristics of bromoethane under external electric fields

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