CH_(2)BrCl分子在外电场作用下的光谱和解离性质  

Spectra and Dissociation Properties of CH_(2)BrCl Molecule under External Electric Field

作　　者：马建军[1] 邹勇 吴建光[1] MA Jianjun;ZOU Yong;WU Jianguang(School of Microelectronics&Data Science,Anhui University of Technology,Maanshan,Anhui 243000,China)

机构地区：[1]安徽工业大学微电子与数据科学学院,安徽马鞍山243002

出　　处：《计算物理》2025年第1期77-83,共7页Chinese Journal of Computational Physics

基　　金：安徽高校自然科学研究重点项目(KJ2021A0388)资助。

摘　　要：采用密度泛函方法,在MP2-(FC)/6-311+G(d,p)水平上研究外电场对CH_(2)BrCl分子的基态结构、电偶极矩、总能量、最高占据分子轨道能级EH和最低未占据分子轨道能级EL、能隙EG、红外光谱及解离特性的影响。结果表明:随着加在C-Br键轴方向外电场的增加,CH_(2)BrCl分子的C-Br键长明显变长,电偶极矩增大,总能量及能隙随外电场的增加而减小;外电场对分子的振动频率和红外振动强度都有不同程度的影响。分析在外电场下C-Br键解离时,发现势阱深度随电场强度的增大而减小直至消失,说明C-Br键的束缚能力逐渐减弱,分子发生解离。Utilizing density function theory(DFT),the structure,spectrum and dissociation properties of CH_(2)BrCl molecules are studied in the external electric field at MP2-(FC)/6-311+G(d,p)level,including the equilibrium structure,electric dipole moment,total energy,the highest occupied molecular orbital(HOMO)and the lowest unoccupied molecular orbital(LUMO),energy gap,infrared spectrum.The results show that the C-Br bond length extends and the electric dipole moment increases with the increase of electric field intensity,while the total energy and energy gap EG decreases with increasing the electric field intensity.The external electric field influences the vibration frequency and absorption intensity of infrared spectrum of CH_(2)BrCl molecule to varying degree.Discussing the molecule dissociation in the external electric field,the potential well decreases and gradually vanishes with the increase of the external electric field,which implies the bound ability of C-Br bond of CH_(2)BrCl molecule gradually degrade and the dissociation occurs.

关 键 词：CH_(2)BrCl 外电场 光谱性质 降解 

分 类 号：O561.1[理学—原子与分子物理]