| 开壳层体系两种微扰理论方法的研究 |
| |
| 引用本文： | 禚淑萍,司维江,居冠之. 开壳层体系两种微扰理论方法的研究[J]. 山东理工大学学报：自然科学版, 2003, 17(1): 15-19 |
| |
| 作者姓名： | 禚淑萍 司维江 居冠之 |
| |
| 作者单位： | 山东理工大学,化学工程学院,山东,淄博,255049;南京大学,化学系,江苏,南京,210093;山东理工大学,化学工程学院,山东,淄博,255049;南京大学,化学系,江苏,南京,210093 |
| |
| 摘 要： | 在讨论Rayleigh—Schroedinger微扰理论应用的基础上，介绍了两种适用于开壳层体系的微扰理论方法，这两种方法是基于ROHF形式波函数建立的，并且可应用于在一定几何构型和给定对称性下具有最低能量值体系高、低自旋态电子相关能的计算．
|
| 关 键 词： | UMP微扰理论 OPT1方法 OPT2方法 |
| 文章编号： | 1007-1857(2003)01-0015-05 |
| 修稿时间： | 2002-12-10 |
Study on Two Methods of Perturbation Theory for Open Shell Systems |
| |
| ZHUO Shu ping ,,SI Wei jiang ,JU Guan zhi. Study on Two Methods of Perturbation Theory for Open Shell Systems[J]. Journal of Shandong University of Technology:Science and Technology, 2003, 17(1): 15-19 |
| |
| Authors: | ZHUO Shu ping SI Wei jiang JU Guan zhi |
| |
| Affiliation: | ZHUO Shu ping 1,2,SI Wei jiang 1,JU Guan zhi 2 |
| |
| Abstract: | On the basis of the discussion of the applications of Rayleigh?Schrdinger perturbation theory, two forms of perturbation theory methods are introduced, which are applicable to the open shell systems.They are based entirely on the restricted open shell Hartree?Fock formalism and can be used in calculating the electron correlation energy of any states which are the lowest energy of a given symmetry at that geometry. |
| |
| Keywords: | UMP perturbation theory OPT1 method OPT2 method |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
