物理学报2012，Vol.61Issue(9)：102-107,6.
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
摘要
Abstract
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Key words
LiF molecule/external electric field/electronic structure/physical properties分类
数理科学引用本文复制引用
徐梅,令狐荣锋,李应发,杨向东,王晓璐..LiF分子在外电场中的物理性质研究[J].物理学报,2012,61(9):102-107,6.基金项目
国家自然科学基金 （）
贵州省科学技术基金 （）
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 （）
