高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (10): 1664.

• 论文 • 上一篇    下一篇

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

周泰锦, 莫亦荣   

  1. 厦门大学化学系、物理化学研究所, 固体表面物理化学国家重点实验室, 厦门, 361005
  • 收稿日期:1997-01-13 出版日期:1997-10-24 发布日期:1997-10-24
  • 通讯作者: 周泰锦, 男, 57岁, 教授.
  • 作者简介:周泰锦, 男, 57岁, 教授.
  • 基金资助:

    国家自然科学基金

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

ZHOU Tai-Jin, MO Yi-Rong   

  1. State Key Lab. for Phys. Chem. of the Solid Surface, Dept. of Chem., Xiamen Univ., Xiamen 361005
  • Received:1997-01-13 Online:1997-10-24 Published:1997-10-24

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被引次数

3

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.

关键词: 群对称轨道, 特征组态函数, 线性分子, 对称约化, SMO－CDCI方法

Abstract: 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.

Key words: Group symmetry orbital (SMO), Character determinants (CD), Linear molecule, Symmetry adaptation, SMO-CDCI method

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