LOCALIZED ORBITALS FOR MOLECULAR QUANTUM THEORY .I. HUCKEL THEORY

被引：165

作者：

ANDERSON, PW

机构：

[1] Bell Telephone Laboratories, Murray Hill

[2] Cavendish Laboratory, Cambridge

来源：

PHYSICAL REVIEW | 1969年 / 181卷 / 01期

关键词：

D O I：

10.1103/PhysRev.181.25

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An equation for calculating localized orbitals for use in molecular and solid-state chemical bonding problems is applied to a typical conjugated system to obtain an estimate of the one-electron Hückel parameter and a partial justification of Hückel theory and of methods involving linear combinations of atomic orbitals. © 1969 The American Physical Society.

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页码：25 / &

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