(AgBr)_3^+的结构及姜泰勒效应  

The structure and Jahn-Teller effect of(AgBr)_3^+

作　　者：尹跃洪[1] 宋燕[1] 

机构地区：[1]西北师范大学物理与电子工程学院,兰州730070

出　　处：《原子与分子物理学报》2012年第1期17-21,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10347007);西北师范大学青年教师基金(NWNU-LKQN-08-6)

摘　　要：利用QCISD方法优化了(AgBr)_3^+的可能稳定结构,得到的最稳定结构为一具有C_(2v)对称性及~2B_2电子态的平面六边形.通过正则振动分析及群分解得到了(AgBr)_3^+的姜泰勒畸变结构及其电子态,与从头计算的结果一致.研究了最稳定结构的电子性质、极化率及红外光谱.The most stable structure of （AgBr） 3＋ was a planar hexagon with C2v symmetry and 2B2 state by QCISD calculation. The possible Jahn-Teller distorted structures and corresponding electronic states of （AgBr） 3＋ were obtained by vibronic interaction analysis and the resolution of group representations, which were in agreement with the results of the ab initio calculation. For the most stable structure, the electronic structure, polarizability and infrared spectrum were also investigated.

关 键 词：(AgBr)_3^+ 稳定结构 姜泰勒畸变 

分 类 号：O56[理学—原子与分子物理]