摘要
文中依据杨-泰勒效应理论与配位场理论,利用群论和对称性分析的方法探讨了B_2H_6分子在具有D_(3h)对称性构型的情况下,Ee′系统的杨一泰勒效应及其相关问题.研究了B_2H_6分子的电子态与声子态以及活跃声子态,构建了B_2H_6分子的Ee′杨-泰勒系统的电声耦合哈密顿量,利用么正平移变换将系统的哈密顿量分解为无声子激发部分与有声子激发部分之和,由此计算出了Ee′杨-泰勒系统的基态与激发态及其能级.结果表明由于电声耦合作用的缘故,在Ee′系统的势能面上形成了四个具有C_(2v)对称性势阱.无论系统处在哪一个势阱中,系统初始的二重简并的能级都将发生分裂,因此杨-泰勒畸变导致系统能级的简并性完全被消除.文中利用群论又进一步探讨了系统的杨-泰勒畸变方向与能级分裂方式,发现系统的杨-泰勒畸变方向是D_(3h)→C_(2v),能级的分裂方式为E′→A_1+B_2或者E″→A_2+B_1.
Based on quantum theory and ligand field theory, the Jahn-Teller effect of the E×e′ system for B2 H6 molecules with Dab 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 B2 H6 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-Tell er system, after the Jahn-Teller distortion, the original ground energy level of the system is split into two energy levels and the electronic degeneracy is completely lifted. The Jahn-Teller distortion direction and energy level splitting for B2 H6 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 ＋B2or E″→A2 ＋B1.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2011年第2期217-224,共8页
Journal of Atomic and Molecular Physics
基金
广东省自然科学基金(34613)
作者简介
冯胜奇（1962-），男，湖北武穴人，硕士，副教授，主要研究领域为分子与晶体．E—maii：fsq2002@126．com
通讯作者：邱庆春．E-mail：qcqiu@stu．edu．cn
