| 特征组态相互作用理论方法及程序的实现 |
| |
| 引用本文： | 周泰锦 莫亦荣 等. 特征组态相互作用理论方法及程序的实现[J]. 厦门大学学报(自然科学版), 1996, 35(5): 817-819 |
| |
| 作者姓名： | 周泰锦 莫亦荣 等 |
| |
| 作者单位： | 物理化学研究所，固体表面物理化学国家重点实验室 |
| |
| 摘 要： | 特征组态相互作用理论方法及程序的实现周泰锦，莫亦荣，孟辉，张鸿斌（物理化学研究所固体表面物理化学国家重点实验室）有关原子簇化合物，结构多面体及化学吸附，过渡态、激发态、反应动力学，催化反应等的量子化学研究，对于探讨化学反应过程，研究反应机理，验证反应...
|
| 关 键 词： | 特征组态相互作用理论 量子化学 群论 |
A Theoretical Method of Character Slater Determinant CI and its Computational Implementation |
| |
| Zhou Taijin, Mo Yirong, Meng Hui, Zhang Hongbin. A Theoretical Method of Character Slater Determinant CI and its Computational Implementation[J]. Journal of Xiamen University(Natural Science), 1996, 35(5): 817-819 |
| |
| Authors: | Zhou Taijin Mo Yirong Meng Hui Zhang Hongbin |
| |
| Affiliation: | Inst. of Phys. Chem. State Key Lab. for Phy. Chem. of the Solid Surf. |
| |
| Abstract: | A new method called Character Slater Determinant CI(CDCI) and its computational implementation are presented in order to simplify electron correlation calculation. The accuracy and reliability of the present method are tested with several diatomic molecules and atoms. The calculational accuracy is comparable to the CISD method of G94,indicating that the method is acceptable and the correspondent program is accurate. On the other hand,the present method results in molecular properties(bong lengths,bond energies and force constants) that are considerably closer to experimental values than those obtained with Hartree-Fock SCF method. |
| |
| Keywords: | Character determinant Configuration interaction (CI) Single and double Excitation Symmetry reduction Group symmetric localized orbital |
| 本文献已被 CNKI 维普 等数据库收录！ |
