建立在群对称轨道(SMO)及特征组态(CD)基础上的线性分子SMO-CDCI方法

定义和讨论了线性分子的群对称轨道(SMO)及特征组态函数(CD),它能够对线性分子的分子轨道与组态函数进行简单而完全的对称分类.SMO－CDCI方法是一种高效的计算方法,大大节省了线性分子CI计算的机时与内存.

The SMO-CDCI Method of Linear Molecules Based on Group Symmetry Orbital(SMO)and Character Determinants(CD)

The new finite groups called C^* and D^*, which correspond to C_∞υ. and D_∞h pointgroups, respectively, are introduced. The significant advantage of C^* and D^*is theirsimplicity and completeness to classify molecular orbitals for all of linear molecules. Groupsymmetry orbitals (SMO) and character Slater determinants(CD) of linear molecules based upon C^* and D^*groups are definited and discussed. Apreliminary singly and doubly excitedcharacter configuration (CD-CISD) program is developed, and the pilot calculations about thesimple linear molecules are performed and compared with that by the programGAUSSIAN94. The calculation results proved that the CD-CISDis a high effective calculation methodfor linear molecules.