安徽大学学报（自然科学版）2011，Vol.35Issue(4)：60-67,8.
具有D3d对称性构型的B2H6分子的Jahn-Teller效应与各向异性分析
An analysis of the Jahn-Teller effect and anisotropy of B2H6molecules with D3d symmetry configuration
摘要
Abstract
Based on Jahn-Teller effect theory and quantum theory, the Jahn-Teller effect of the E (O)eg system for B2 H6 molecules with D3d symmetry configuration was studied in this paper using the methods of group theory and symmetry analyses. The vibronic Hamiltonian of the E (O)eg Jahn-Teller system was constructed. The Hamiltonian of the system was separated into two parts using unitary shift transformation, one part was the Hamiltonian of not having phonons excited, and the other part was the Hamiltonian of having phonons excited. From this, the ground states, excitsd states and their energy of the system in each minimum were obtained, the corresponding excited sfates their energy were also calculated. It was found that there were four potential energy minima on the potential energy surface of the system. No matter which minimum the system was in, the original ground energy level of the system was split into two energy levels and the electronic degeneracy of the system was completely lifted. The Jahn-Teller distortion resulted in that the symmetry of B2H6 molecules was lowered to C2h from D3d, and the vibration frequency of B2H6 molecules was split. The isotropy of the system was destroyed and the anisotropy should appear after the distortion.关键词
电声耦合/Jahn-Teller畸变/能级分裂/频率分解/各向异性Key words
vibronic coupling/ Jahn-Teller distortion/ energy level splitting/ frequency fission/ anisotropy分类
数理科学引用本文复制引用
冯胜奇..具有D3d对称性构型的B2H6分子的Jahn-Teller效应与各向异性分析[J].安徽大学学报（自然科学版）,2011,35(4):60-67,8.基金项目
广东省自然科学基金资助项目(34613) （34613）
