自由基分子BeH外电场特性  

Properties of free radical BeH in external electric field

作　　者：徐梅[1] 令狐荣锋[1,2] 支启军[1] 杨向东[3] 吴位巍[4] 

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 [4]凯里学院物理与电子工程学院,凯里556011

出　　处：《物理学报》2016年第16期81-86,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11364007);贵州省科技创新人才团队(批准号:黔科合人才团队[2015]4015号);贵州省普通高等学校创新团队项目(批准号:黔教合人才团队字[2014]35号));贵州省科学技术基金(批准号:黔科合J字[2013]2219号;黔科合J字[2013]2242号);贵州省教育厅自然科学基金(批准号:黔教合KY字[2012]051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6-311G基组水平上对不同外加电场(-0.02—0.02 a.u.)下自由基分子BeH基态的稳定电子结构进行了计算,研究了外电场对BeH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H→Be方向外电场的增加,分子键长、原子电荷值、偶极矩以及红外强度递减;而能量、能隙和振动频率递增.另外,随着反向电场(Be→H)的增加,能量较大幅度升高.In this paper, the QCISD（T）, CCSD（T）, B3PW91 and B3LYP methods and the basis sets of aug-cc-pVTZ, 6-311G are used to calculate the structure of the ground state of free radical BeH molecule. The equilibrium distance and the energy of the molecule are optimized. The calculated results are compared with the experimental data, and the B3LYP method with the basis sets 6-311G is found to be able to provide the results that are the closest to the experimental values. So, in this paper the density function B3LYP method and the basis sets 6-311G are chosen and used to optimize the geometric structures of the ground state of free radical molecule of BeH in electric fields ranging from ？0.02 to 0.02 a.u. The effects of external electric field on bond distance, system energy, charge distribution, energy levels, dipole moment, HOMO-LUMO gap, and infrared spectrum are studied.The results show that the molecular bond distance, the total atomic charge, the dipole moment, and the IR intensity decrease gradually with the increase of the external electric field along the molecular axis H→Be. At the same time, the total energy, the HOMO-LUMO gap, and the frequencies increase. The total energy increases sharply while the reverse electric field Be→H increases.

关 键 词：BeH 电子结构 外电场 物理特性 

分 类 号：O561[理学—原子与分子物理]