电多极矩跃迁选择定则的对称分析  

The selection rule of electronic multipole transitions derived from symmetry analysis

作　　者：朱正和[1] 唐永建[1] 

机构地区：[1]四川大学原子分子物理所,成都610065

出　　处：《原子与分子物理学报》2011年第5期789-794,共6页Journal of Atomic and Molecular Physics

基　　金：联合基金(09060)

摘　　要：只有由群的对称性才可能导出每个不可约表示的对称性波函数,即对称化基函数.也只有由群的对称性才可能导出电子状态跃迁的最一般选择定则,即电偶极跃迁E1,电四极跃迁E2和电八极跃迁E3跃迁的选择原则.本文以C_(2V)和D_(2h)为例,导出电多积(?)迁的选择原则.角动量的选择定则只是特例.并用方法SAC-CI/6-31G计算了H_2O和CC的基态以及其激发态的激发能和振子强度.本文只适合单光子过程.计算都与理论相合.There is an only possibility to derive the symmetrical wave function, i.e. the symmetrized basis function, for each irreducible representation based on the group analysis, and so is for the selection rule for electronic multipole transitions： E1, E2 and E3. The present work devotes to derive the selection rule for electronic multipole transitions for group C2V and D2h. The selection rule derived from angular momentum is one of special cases. It is in agreement with the calculations of H20 and CC molecules by method SAC-CI/6-31G.

关 键 词：群的对称性 电多积跃迁 选择定则 

分 类 号：O562.31[理学—原子与分子物理]