组态相互作用中的特征波函数

通过实例说明特征组态相互作用方法（ＣＤＣＩ）的基本原理，该方法充分运用组态相互作用中的点群对称与自旋对称，从各组态相互关联中找出最小数目的线性无关组态—特征组态（ＣＤ）．ＣＤＣＩ方法简化了ＣＩ的计算过程，对于高对称点群更加显示了它的优越性．

Character Slater Determinants in Configuration Interaction (CI) Method

Slater determinants (SDs) are basis functions in configuration interaction(CI) method. However, some SDs are equivalent and relative due to the space symmetry and spin symmetry. The linear independent SDs,i. e, character determinant (CDs) can be choosen from SDs through symmetry operations if the group symmetry localized orbitals (SLMOs) are used as the molecular orbitals in SDs, and the relation between CDs and SDs is illustrated by means of three practical examples. By using CDs the calculation process of CI is simplied, particularly, for molecules having higher symmetry of point groups.