关键词: BeH/
电子结构/
外电场/
物理特性
English Abstract
Properties of free radical BeH in external electric field
Xu Mei1,Linghu Rong-Feng1 2,
Zhi Qi-Jun1,
Yang Xiang-Dong3,
Wu Wei-Wei4
1.School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;
2.School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018, China;
3.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
4.School of Physics and Electronic Engineering, Kaili University, Kaili 556011, China
Fund Project: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).Received Date:07 April 2016
Accepted Date:08 June 2016
Published Online:05 August 2016
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.
Keywords: BeH free radical/
external electric field/
electronic structure/
physical properties
