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| INDO近似下包含d,f轨道的定域化分子轨道方法 | |
| 引用本文： | 黎健 任镜清. INDO近似下包含d,f轨道的定域化分子轨道方法[J]. 北京大学学报(自然科学版), 1989, 25(2): 129-137 |
| 作者姓名： | 黎健 任镜清 |
| 作者单位： | 北京大学化学系(黎健，任镜清，陈敏伯)，化学系(徐光宪) |
| 摘 要： | 研究了当基组包括d、f原子轨道时,保证INDO方法具有旋转不变性的两种方法——估算全部杂化积分和权重平均库仑交换积分。导出了INDO近似下Edmiston-Rue-denberg能量定域化方法的LCAO计算公式,建立了相应的计算程序并对程序的使用进行了考验和说明。 |
| 关 键 词： | 定域化 分子轨道 INDO法 f轨道 |
A Localized INDO Method Including d and f AO''''s into the Basis Set |
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| Li Jian,Ren Jingqing,Chen Minbo,Xu Guangxian. A Localized INDO Method Including d and f AO''''s into the Basis Set[J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 1989, 25(2): 129-137 | |
| Authors: | Li Jian Ren Jingqing Chen Minbo Xu Guangxian |
| Affiliation: | Department of Chemistry |
| Abstract: | Two approaches, i, c,, calculating all hybrid integrals and weighted averaging coul-emb-exchange integrals, have been developed to ensure the rotational invariance of INDO method, which includes the d and f atomic orbitals into the basis set. Accordingly, the LCAO formula of Bdmiston-Ruedenberg localization procedure have been deduced under the INDO approximation. A corresponding computer program, LOC, has been compiled and tested. |
| Keywords: | Localized MO INDQ method d f orbital |
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