PARTITIONING OF ELECTRONIC-PROPERTIES IN 2-CENTER, ONE-ELECTRON COULOMBIC SYSTEMS

被引：10

作者：

CIOSLOWSKI, J ^{[1
]}

机构：

[1] UNIV CALIF LOS ALAMOS SCI LAB,DIV THEORET,GRP T-12,MS-J569,LOS ALAMOS,NM 87545

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1990年 / 37卷 / 03期

关键词：

D O I：

10.1002/qua.560370308

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：

Separability of the Hamiltonian describing a two‐center, one‐electron Coulombic system in the prolate spherical coordinates allows for a detailed comparison between the partitioning of electronic properties based on Bader's quantum theory of atoms in molecules and the newly developed GAPT partitioning. The one‐electron systems can serve as the simplest models of the covalent and ionic bonds. The GAPT partitioning correctly describes the effects associated with the infinite range of Coulombic interactions. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：291 / 307

页数：17

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