溴乙烯在外电场中的解离性质研究  

Study on dissociation properties of vinyl bromide in an external electric field

作　　者：周华森 韩博元 努尔比耶·艾则孜 章吴熠 朱奕虹 刘玉柱[1,2] ZHOU Hua-Sen;HAN Bo-Yuan;AIZEZI Nuerbiye;ZHANG Wu-Yi;ZHU Yi-Yong;LIU Yu-Zhu(Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean,Nanjing University of Information Science&Technology,Nanjing 210044,China;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET),Nanjing 210044,China)

机构地区：[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

出　　处：《原子与分子物理学报》2025年第4期20-26,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(U1932149)。

摘　　要：溴乙烯具有极高的毒性,它不仅会污染环境,还会损害人类的身心健康.因此,研究它的分子结构及其解离方式,不仅具有重要的科学意义,而且也具有极高的社会意义.本文采用密度泛函理论(DFT),以B3LYP/6-31G++(d,p)基组,深入探索溴乙烯分子在0 V·nm^(-1)~80 V·nm^(-1)外电场的影响下,其分子结构和解离特性.通过计算,随着外电场的增强:分子总能量和碳碳双键(C=C)的键长减小,碳溴键(C-Br)的键长和偶极矩增大.能隙E_(G)先增大后减小,分子结构稳定性降低.红外光谱主要产生了6个特征吸收峰,且普遍存在红移现象.分子解离特性表现为:当外部电场强度升高时,势垒会显著减弱,直至达到154.26 V·nm^(-1)时,势垒就会完全消除,溴乙烯分子的解离能相应减弱,这表明,当外部电场强度升高时,溴乙烯分子会发生逐步的分解.因此,这一结论可以为进一步探讨溴乙烯分子和其相关的化合物的解离研究提供依据.Vinyl bromide has very high toxicity,it will pollute the environment,and damage human physical and mental health.Therefore,studying its molecular structure and dissociation mode has not only important scientific significance but also great social significance.Using density functional theory(DFT)and B3LYP/6-31G++(d,p)group,the molecular structure and dissociation properties of vinyl bromide molecules under the influence of 0 V·nm^(-1)~80 V·nm^(-1) external electric fields were investigated.Through calculation,with the increase of external electric field,the total energy of the molecule and the bond length of carbon-carbon double bond(C=C)decrease,while the bond length and dipole moment of carbon-bromine bond(C-Br)increase.The energy gap E_(G) first increases and then decreases,and the stability of molecular structure decreases.The infrared spectrum mainly produces 6 characteristic absorption peaks,and there is a common redshift phenomenon.The molecular dissociation characteristics are as follows:when the external electric field intensity increases,the potential barrier will weaken significantly,until it reaches 154.26 V·nm^(-1),the potential barrier will be completely eliminated;At this time,the dissociation energy of vinyl bromide molecules also decreases correspondingly,which indicates that when the external electric field intensity increases,vinyl bromide molecules will gradually decompose.Therefore,this conclusion can provide a basis for further study on the dissociation of vinyl bromide molecules and their related compounds.

关 键 词：溴乙烯 红外光谱 外电场 解离势能面 降解 

分 类 号：O56[理学—原子与分子物理]