AlF分子外场效应的量子化学研究  

Study on quantum chemistry of AlF molecular properties in the external electric field

作　　者：宋晓书[1] 郭秋娥[2] 宇燕[1] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳55001 [2]广西大学物理科学与工程技术学院,广西南宁530004

出　　处：《贵州师范大学学报（自然科学版）》2009年第3期105-108,121,共5页Journal of Guizhou Normal University：Natural Sciences

基　　金：贵州省科学技术基金(批准号:黔科合J字[2008]2232号);贵州省优秀科技教育人才省长基金(批准号:黔省专合字(2008)27号);贵州省教育厅自然科学基金重点项目(批准号:2006204)资助的课题

摘　　要：选取密度泛函B3LYP方法和6—311＋＋g（d，P）基组对AlF分子在不同外电场（-0．015～0．015 a.u．）及没有外场下分子基态的稳定电子结构进行计算，研究了外电场对AlF分子基态总能量、键长、偶极矩、能隙、电荷分布及红外光谱等的影响．结果表明，随着Al→F方向外电场的增加，分子键长和偶极矩递减，原子电荷也递减，总能量升高，能隙增大，频率随Al→F方向外电场的增加而增加，其红外强度则递减；在外电场作用下，AlF基态分子势能曲线升高，离解能增大。The DFr-B3LYP method and 6 -311 ＋ ＋ g（d, P） basis set are used to optimize the geometric structure of the ground state of AIF molecule in electric fields ranging from -0.015 to 0.015 a. u.. The effects of electric fields on the system energy, bond distance, dipole moment, HOMO-LUMO gaps, charge distribution and the infrared spectrum for the ground states of A1F molecule are studied. The results show that the molecular bond distance, dipole moment, IR intensity and the total atomic charges gradually decrease and the system energy, HOMO-LUMO gaps, and frequence gradually increase as the increase of the external electric field along the molecular axis Al→F. The potential energy curve of the ground states（ X^1∑^＋ ）of AlF molecule rises and the dissociation energy increases in the external electric field.

关 键 词：AlF分子 外电场 结构特性 

分 类 号：O561.1[理学—原子与分子物理]