DISTRIBUTED POLARIZABILITIES USING THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES

被引：142

作者：

ANGYAN, JG ^{[1
]}

JANSEN, G ^{[1
]}

LOOS, M ^{[1
]}

HATTIG, C ^{[1
]}

HESS, BA ^{[1
]}

机构：

[1] UNIV BONN,INST PHYS & THEORET CHEM,D-53115 BONN,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 219卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(94)87056-X

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：

Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape and symmetry and maintains a remarkable stability of the individual atomic polarizability components with respect to basis set extension, exemplified by the molecules CO, H2O, NH3 and BF3.

引用

页码：267 / 273

页数：7

共 25 条

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