摘要
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 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 uponC and D groups are definited and discussed. A preliminary 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-CISD is a high effective calculation methodfor linear molecules.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第10期1664-1668,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
群对称轨道
特征组态函数
线性分子
SMO
CDCI
Group symmetry orbital (SMO)
Character determinants (CD)
Linear molecule
Symmetry adaptation
SMO-CDCI method
