摘要
论证了分子对称群的不变子空间与核子群陪集分解之间的对应关系,提出了求解对称等价与严格正交的定域化轨道的方法,编写了相应的程序。
It has been proved that any subspace Invariant under the operators of a molecular symmetry group G must be related to definite coset decomposition according to e subgroup of G. By means of this correlation, the localized molecular,orbitals called SLMO, which can simultaneously satisfy the molecular symmetry, equivalence, transferability and orthogenality, have been obtained. Therefore, it is appropriate that SLMO constitute the optimum configuration generating orbitals (CGOs) of N-electron functions by virtue of simplification of direct product decomposition. A corresponding program for the solutions of SLMO is constructed.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
1989年第3期275-278,共4页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金资助课题
关键词
群论法
定域化轨道
分子轨道
Localized molecular orbital, Group theory method, Coset decomposition, Symmetry, Equivalence aad orthogeaality
