Analytical derivatives of atomic zero-flux surfaces and properties of atoms in molecules with respect to external perturbations

被引：8

作者：

Cioslowski, J ^{[1
]}

Stefanov, BB ^{[1
]}

机构：

[1] FLORIDA STATE UNIV,SUPERCOMP COMPUTAT RES INST,TALLAHASSEE,FL 32306

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 19期

关键词：

D O I：

10.1063/1.472653

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：

A complete theory of the response of the atomic zero-flux surfaces to external perturbations is presented. The resulting expressions for the analytical derivatives of the properties of atoms in molecules (AIMs) are implemented in an efficient computer code. Several test calculations demonstrate the clear advantages of the new approach over methods based upon numerical differentiation. The present development opens an avenue to routine calculations of the second-order response properties of AIMs. (C) 1996 American Institute of Physics.

引用

页码：8741 / 8747

页数：7

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