Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities

被引：70

作者：

Katan, C

Rabiller, P

Lecomte, C

Guezo, M

Oison, V

Souhassou, M ^{[1
]}

机构：

[1] Univ Nancy 1, CNRS, UMR 7036, LCM3B, F-54506 Vandoeuvre Les Nancy, France

[2] Univ Rennes 1, CNRS, UMR 6626, GMCM, F-35042 Rennes, France

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2003年 / 36卷

关键词：

D O I：

10.1107/S0021889802018691

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

InteGriTy is a software package that performs topological analysis following the AIM (atoms in molecules) approach on electron densities given on three-dimensional grids. Tricubic interpolation is used to obtain the density, its gradient and the Hessian matrix at any required position. Critical points and integrated atomic properties have been derived from theoretical densities calculated for the compounds NaCl and TTF-(2,5)Cl(2)BQ (tetrathiafulvalene-2,5-dichlorobenzoquinone), thus covering the different kinds of chemical bonds: ionic, covalent, hydrogen bonds and other intermolecular contacts.

引用

页码：65 / 73

页数：9

共 22 条

[1]

[Anonymous], VALRAY USERS MANUAL

[2] Numerical determination of the topological properties of the electronic charge density in molecules and solids using density functional theory [J].