不同方向外电场下cis-HONO分子的结构和光谱特性  

Molecular Structure and Spectrum Properties of cis-HONO Under the External Electric Field

作　　者：梁冬梅[1] 荆涛[1] 陈亮 邓明森[3] LIANG Dongmei;JING Tao;CHEN Liang;DENG Mingsen(School of Science,Kaili University,Kaili Guizhou 556011,China;School of Big Data Engineering,Kaili University,Kaili Guizhou 556011,China;School of Physics and Electronic Science,Guizhou Normal University,Guiyang 550018,China)

机构地区：[1]凯里学院理学院,贵州凯里556011 [2]凯里学院大数据工程学院,贵州凯里556011 [3]贵州师范学院物理与电子工程学院,贵阳550018

出　　处：《西南大学学报（自然科学版）》2022年第5期108-118,共11页Journal of Southwest University(Natural Science Edition)

基　　金：国家自然科学基金项目(11764024);凯里学院博士专项课题资助项目(BS201601,BS201702);凯里学院2017年度学术新苗培养及创新探索专项(黔科合平台人才[2017]5723-03).

摘　　要：采用密度泛函B3LYP方法,在6-311G(d,p)基组水平上研究了沿不同方向(x,y)施加外电场(-0.03~0.03)对cis-HONO分子的基态参数、总能量、电偶极矩、电荷分布、能隙及红外光谱的影响,并采用CIS方法研究了cis-HONO分子在外电场下的激发能、波长、振子强度和紫外可见吸收光谱.研究结果表明:分子的几何参数随外电场变化明显.当x方向的外电场由-0.03变化到0.03时,偶极矩(总能量)几乎呈先减小(增大)后增大(减小)的对称性变化,能隙不断增大;在y方向电场下,偶极矩先减小后增大,总能量不断减小,能隙不断减少.外电场改变了红外光谱的特征,如谐振频率发生红移或蓝移、红外峰增强或减弱现象.外电场的施加影响了cis-HONO分子的激发特性.激发能、激发波长在外电场作用下发生了显著的变化,同时,振子强度受外电场影响使禁阻跃迁变为可允许的跃迁,而可允许的跃迁在电场的作用下变为禁阻跃迁.紫外可见光谱在外电场的作用下,吸收峰发生了明显的移动,并有分裂现象发生.The effects of the external electric field(-0.03~0.03)from different directions(x,y)on geometric parameters,total energy,electric dipole moment,charge distribution,energy gap and infrared spectrum of cis-HONO molecule were studied at 6-311G(d,P)basis set level by B3LYP method of density functional theory.The excitation energy,wavelength,oscillator strength and UV-Vis absorption spectrum of cis-HONO molecule under external electric field were studied by CIS method.The results showed that the geometric parameters of molecules changed obviously with the external electric field.When the external electric field in x direction changes from-0.03 to 0.03,the dipole moment and total energy showed a symmetrical change with dipole moment decreases first and then increases,and total energy increases first and then decreases,and the energy gap increases continuously.Under y-direction electric field,the dipole moment first decreases and then increases,the total energy decreases and the energy gap decreases.The external electric field changes the characteristics of infrared spectrum,such as red shift or blue shift of resonance frequency,enhancement or weakening of infrared peak.The excitation properties of cis-HONO are affected by the external electric field.At the same time,the oscillator strength is affected by the external electric field,which makes the forbidden transition into the allowable transition,and the allowable transition becomes the forbidden transition under the action of the electric field.Under the action of the external electric field,the absorption peak of the UV-Vis Spectrum shifts and splits obviously.

关 键 词：cis-HONO分子 外电场 分子结构 激发态 

分 类 号：O561.1[理学—原子与分子物理]