T_(1u)h_gJahn-Teller系统中的频率约化矩阵  

THE REDUCED MATRICES OF VIBRATIONAL FREQUENCIES IN THE T_(1u)h_g JAHN-TELLER SYSTEM

作　　者：袁乃荣[1] 邬鸿彦[1] 李铮[1] 邱庆春 

机构地区：[1]河北师范大学,石家庄050091 [2]Quantum of Chemisty,University of Leuven

出　　处：《物理学报》2000年第9期1769-1777,共9页Acta Physica Sinica

摘　　要：在研究C60 的电声相互作用中 ,最重要的应是T1u电子态与hg 振动模式的偶合 ,俗称作T1u hgJahn Teller(JT)系统 .线性的T1u hgJT系统的势能面上只有势槽的存在 ,而当非线性耦合项加入后 ,势能面将被扭曲成具有D3d或D5d对称性的势阱 .在振动频率的各向同性假设下 ,势阱中hg 的五个振动分量相等 .但实际上并非如此 .hg 振动模式在电声偶合下将按阱中的对称性分裂成不同频率的振动模式 .而这些振动模式又可通过约化矩阵写成五个本征振动频率的叠加 .通过群论及 pik Pryce方法找出了分裂hg 振动模式的全部约化矩阵 .它们对C-60 离子的各向异性研究有着特别的应用价值 .In the studies of the vibronic coupling in C 60 molecules,the most important coupling model is between the T 1u electronic states and the h\-g vibrational modes which is usually called T 1u h\-g Jahn\|Teller(JT) stsyem.In the linear T 1u h\-g JT system,the adiabatic potential energy surface contains a trough only.However,when quadratic coupling is considered,the potential energy surface will be warped into wells of either D 3d or D 5d symmetry.On the assumption that the vibrational frequencies are isotropic, all the components of h\-g mode are identical.Unfortunately,this is not true.The vibrational h\-g mode will be split into defferent modes based on the symmetry of wells due to the vibronic coupling.Using group theory and ?pik\|Pryce method,all the reduced matrices of h\-g vibrational mode are found in this paper.These matrices are very useful in studying the anisotropic effects of the vibronic coupling,especially in the anion state of the C 60 molecules.

关 键 词：炭60分子 JT系统 频率约化矩阵 激发 

分 类 号：O482[理学—固体物理]