原子与分子物理学报2011，Vol.28Issue(2)：217-224,8.DOI:10.3969/j.issn.1000-0364.2011.02.006
具有D3h对称性构型的B2H6分子的杨-泰勒效应与能级分裂
The Jahn-Teller effect and energy level splitting for B2H6molecules with D3hsymmetry configuration
摘要
Abstract
Based on quantum theory and ligand field theory, the Jahn-Teller effect of the E(○)e' system for B2H6 molecules with D3h symmetry was studied in this paper using the methods of group theory and symmetry analyses.The active phonon states and symmetries of electronic states and phonon states for B2H6 molecules are studied, and the vibronic Hamiltonian of the E(○)e' Jahn-Teller system was constructed.The Hamiltonian of the E(○)e' system is separated into two parts using unitary shift transformation, one part is the Hamiltonian of not having phonons excited, and the other part is the Hamiltonian of having phonons excited.From this, the ground states and their energy of the system in each minimum are obtained, and the corresponding excited states and their energy in each minimum are also derived.It is found that there are four potential energy minima on the potential energy surface of the E(○)e' Jahn-Teller system, after the Jahn-Teller distortion, the original ground energy level of the system is split intc two energy levels and the electronic degeneracy is completely lifted.The Jahn-Teller distortion direction and energy level splitting for B2H6 molecules are studied using group theory, it is found that the distortion direction of the system should be D3h→C2v, and the fission pattern of the electronic state is E'→A1 + B2 or E" →A2 + B1.关键词
B2H6分子/电声耦合/D3h对称性/哈密顿量/杨-泰勒畸变/能级分裂Key words
B2H6 molecules/ vibronic coupling/ D3h symmetry/ Hamiltonian/ Jahn-Teller distortion/energy level splitting分类
数理科学引用本文复制引用
冯胜奇,方海,邱庆春..具有D3h对称性构型的B2H6分子的杨-泰勒效应与能级分裂[J].原子与分子物理学报,2011,28(2):217-224,8.基金项目
广东省自然科学基金(34613) （34613）
