物理学报2016，Vol.65Issue(16)：163102-1-163102-6,6.DOI:10.7498/aps.65.163102
自由基分子BeH外电场特性∗
Prop erties of free radical BeH in external electric field
摘要
Abstract
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Key words
BeH free radical/external electric field/electronic structure/physical properties引用本文复制引用
徐梅,令狐荣锋,支启军,杨向东,吴位巍..自由基分子BeH外电场特性∗[J].物理学报,2016,65(16):163102-1-163102-6,6.基金项目
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)和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.* Project supported by the National Natural Science Foundation of China (Grant No.11364007), the Guizhou Provincial Science and Technology Innovation Talent Team, China (Grant No.[2015]4015), the Innovation Team Foundation of the Education Department of Guizhou Province, China (Grant No.[2014]35), the Science-Technology Foundation of Guizhou Province, China (Grant Nos. J[2013]2219, J[2013]2242), and the Natural Science Foudation of Education Department of Guizhou Province, China (Grant No. KY [2012]051) （批准号:11364007）
