| 偶极积分与Boys法分子轨道定域化 |
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| 引用本文： | 梁国明,李泽荣.偶极积分与Boys法分子轨道定域化[J].化学研究与应用,1993,5(2):100-104. |
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| 作者姓名： | 梁国明 李泽荣 |
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| 作者单位： | 四川大学化学系，四川大学化学系，四川大学化学系 成都 610064，成都 610064，成都 610064 |
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| 摘 要： | 定域分子轨道在分子体系的化学图象和物理图象之间充当重要的桥梁作用,它的产生依赖于定域化准则,其中最普遍使用的是Foster-Boys和Edmiston-Ruedenberg(E—R)提出的两种定域化准则。这两种定域化准则是等价的,因而结果也是一致的。但对于E—R定域化来说,由于涉及到大量的多中心积分的计算,计算极为费时,因而远不如Foster-Boys定
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| 关 键 词： | 偶极积分 分子轨道 定域化 |
DIPOLE INTERGRALS AND THE LOCALIZATION OF MOLECULAR ORBITALS BY BOYS LOCALIZATION METHOD |
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| Guoming Liang Zerong Li Anmin Tian.DIPOLE INTERGRALS AND THE LOCALIZATION OF MOLECULAR ORBITALS BY BOYS LOCALIZATION METHOD[J].Chemical Research and Application,1993,5(2):100-104. |
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| Authors: | Guoming Liang Zerong Li Anmin Tian |
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| Abstract: | Localization of the Canonical orbitals with MNDO Method are discussed by Boys localization method. The formulas of calculating dipole intgrals and overlap integrals are derived. The LMOs and its centroids are very close to those calculated by other semiempirical and ab initio methods. |
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| Keywords: | MNDO method Boys localization Dipole integral Overlap integral Charge centroid |
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