NONORTHOGONAL LOCALIZED ORBITALS AND ORTHOGONAL ATOMIC HYBRIDS DERIVED FROM MULLIKENS POPULATION ANALYSIS

被引：41

作者：

MAYER, I

机构：

[1] Central Research Institute for Chemistry, the Hungarian Academy of Sciences, 1525 Budapest

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 242卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)00748-S

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The construction of non-orthogonal localized molecular orbitals (Wannier functions of extended systems) with maximal degree of localization according to the Magnasco-Perico localization criterion derived from Mulliken's population analysis is discussed and several forms of the equations giving these orbitals are presented. A partial orthogonality property of these orbitals permits an easy determination of the effective orthogonal atomic orbitals characterizing the actual state of the atom in the molecule; this helps to find connections between large-scale ab initio SCF calculations and traditional atomic orbital concepts. Calculations indicate full agreement with the traditional AO picture: for all 'ordinary' compounds one gets as many molecular orbitals appreciably localized on the given atom as are contained in the classical 'minimal basis' for that atom.

引用

页码：499 / 506

页数：8

共 12 条

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[8] Magnasco, Perico, J. Chem. Phys., 47, (1967)
[9] Mulliken, J. Chim. Phys., 46, (1949)
[10] Pipek, Mezey, J. Chem. Phys., 90, (1989)

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