LiF分子在外电场中的物理性质研究  

Study on the physical properties of molecule LiF in external electric field

作　　者：徐梅[1] 令狐荣锋[1,2,3] 李应发[1] 杨向东[3] 王晓璐[1,3] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵阳550001 [2]贵州师范学院物理与电子科学学院,贵阳550018 [3]四川大学原子与分子物理研究所,成都610065

出　　处：《物理学报》2012年第9期102-107,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10964002);贵州省科学技术基金(批准号:黔科合J字[2009]2066号和LKS[2009]07);贵州省高层次人才科研条件特助项目(批准号:TZJF-2008年-42号)资助的课题~~

摘　　要：本文采用量子力学从头算方法,运用密度泛函B3LYP方法在6-311基组水平上,对不同外加电场(-0.15—0.15a.u.)作用下LiF分子基态的稳定电子结构进行了计算,研究了外电场对LiF分子键长、能量、电荷分布、能级分布、能隙及红外光谱的影响规律.结果表明,随着Z方向外电场的增加,分子键长、偶极矩和能隙递增,原子电荷也递增,总能量降低,频率及其红外强度递减,LiF基态分子势能曲线降低,离解能减小.In this paper,the ab initio method of quantum mechanics is used to optimize the geometric structure of the ground state of LiF molecule with the DFT B3LYP method and 6-311basis in electric fields ranging from -0.015 to 0.015 a.u.The effects of external electric fields on the system energy,bond distance,dipole moment,energy levels,HOMO-LUMO gaps,charge distribution and the infrared spectrum are studied.The results show that the molecular bond distance,dipole moment,HOMO-LUMO gaps and the total atomic charges gradually increase with the increase of the external electric field along the molecular axis Z.At the same time,the total energy of the molecule,frequency and IR intensity decrease and the energy of dissociation becomes smaller with the increase of the external electric field.

关 键 词：LIF 外电场 电子结构 物理性质 

分 类 号：O561.2[理学—原子与分子物理]