摘要
依据Jahn-Teller效应理论与量子理论,利用群论和对称性分析的方法探讨了具有C4v对称性构型的PdY4团簇的Eb1系统的Jahn-Teller效应及其相关问题.研究了PdY4团簇的电子态与声子态及其活跃声子态,构建了PdY4团簇的Eb1系统的电声耦合哈密顿量,借助么正平移变换计算出了畸变后的系统基态与激发态及其能量.结果表明:系统的Jahn-Teller畸变导致在系统的势能面上形成了2个对称性为C2v的势阱.无论系统处在哪一个势阱中,系统原初的二重简并的能级都将发生分裂,因此畸变导致系统能级的简并性完全被消除.最后,利用群论进一步探讨了系统的Jahn-Teller畸变方向等问题,发现畸变将导致系统从C4v对称性降低到C2v对称性,而畸变之后系统的电子基态应该是C2v群下的B1或者B2.
Based on Jahn-Teller effect theory and quantum theory,the Jahn-Teller effect of the Eb1 system for PdY4 cluster with C4v symmetry is studied in this paper using the methods of group theory and symmetry analysis.The symmetry of electronic states and phonon states of the PdY4 clusters is also studied,and the electron-phonon coupling Hamiltonian of the Eb1 system is constructed.The ground state and its energy of the system in each minimum are obtained using unity shift transformation,and the corresponding excited states and their energies are also calculated further.It is found that Jahn-Teller distortion produces two potential energy minima with the C2v symmetry on the potential energy surface of the system.No matter which minimum the system is in,the original degenerate energy level of the system is split into two energy levels.The distortion results in elimination of energy degeneracy.The Jahn-Teller distortion direction and energy level splitting of the system are further studied using group theory.It is found that the Jahn-Teller distortion direction of the system should be C4v→C2v.After the distortion,the electronic ground state of the system is B1 or B2 under the group C2v.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2011年第3期370-375,共6页
Journal of Sichuan Normal University（Natural Science）
基金
广东省自然科学基金(34613)资助项目
