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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。
The localization of molecular orbitals of EHMO method is discussed by using Foster-Boys localization theory. The double center-centered orbital dipole moment integration method is proposed by using double central overlap integral approximation. The obtained EHMO localized molecular orbitals are strictly localized The results are close and qualitatively consistent with the delocalization of ab initio methods.