| 用群论方法研究定域化轨道 |
| |
| 引用本文： | 周泰锦. 用群论方法研究定域化轨道[J]. 厦门大学学报(自然科学版), 1989, 28(3): 275-278 |
| |
| 作者姓名： | 周泰锦 |
| |
| 作者单位： | 厦门大学化学系物理化学研究所 |
| |
| 基金项目： | 国家自然科学基金资助课题 |
| |
| 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。
|
| 关 键 词： | 定域化轨道 群论方法 陪集分解 |
A Study of Localized Molecular Orbitals By Group Theory Method |
| |
| Zhou Taijin. A Study of Localized Molecular Orbitals By Group Theory Method[J]. Journal of Xiamen University(Natural Science), 1989, 28(3): 275-278 |
| |
| Authors: | Zhou Taijin |
| |
| Abstract: | 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. |
| |
| Keywords: | Localized molecular orbital Group theory method Coset decomposition Symmetry Equivalence aad orthogeaality |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
