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| EHMO方法的分子轨道定域化 | |
| 引用本文： | 秦跃 杨忠志. EHMO方法的分子轨道定域化[J]. 高等学校化学学报, 1991, 12(5): 668-671 |
| 作者姓名： | 秦跃 杨忠志 |
| 作者单位： | 吉林大学理论化学研究所 130023(秦跃，杨忠志，王志中，于恒泰)，吉林大学理论化学研究所 130023(沈尔中) |
| 摘 要： | 用Foster-Boys的定域化准则讨论了EHMO方法的分子轨道定域化问题,提出用双中心重叠积分近似计算双中心轨道偶极矩积分方法,得到的EHMO定域分子轨道与严格定域化结果接近,与从头计算方法的定域化结果定性一致。 |
| 关 键 词： | EHMO方法 分子轨道 定域化 F－B准则 |
Localization of Molecular Orbital in EHMO Method |
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| Qin Yue,Yang Zhong-zhi,Wang Zhi-zhong,Yu Heng-tai,Shen Er-zhong. Localization of Molecular Orbital in EHMO Method[J]. Chemical Research In Chinese Universities, 1991, 12(5): 668-671 | |
| Authors: | Qin Yue Yang Zhong-zhi Wang Zhi-zhong Yu Heng-tai Shen Er-zhong |
| Abstract: | Using Foster-Boys localization criterion, the problem of localization of molecular orbitals in EHMO method is investigated. We have proposed an approximate approach for calculating two-center orbital integrals of dipole moment. The EHMO localized molecular orbitals obtained in terms of the approximate approach are very close to the accurate ones and qualitatively agree with the results obtained by using ab initio STO-3G method. |
| Keywords: | EHMO orbital localization Foster-Boys criterion Approximate calculation of dipole moment integrals |
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