Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer

被引：28

作者：

Bartha, F

Kapuy, O

Kozmutza, C

Van Alsenoy, C

机构：

[1] Univ Szeged, Dept Theoret Phys, H-6720 Szeged, Hungary

[2] Univ Instelling Antwerp, Dept Chem, B-2610 Antwerp, Antwerp, Belgium

[3] Budapest Univ Technol & Econ, H-1111 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 666卷

关键词：

water dimer; electron density; localized molecular orbitals;

D O I：

10.1016/j.theochem.2003.08.020

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：

The formation of the hydrogen bond is investigated in terms of the charge density. The water dimer is chosen as an example, and the redistribution of the electrons due to the H-bond is discussed. The density difference between interacting and non-interacting monomers is partitioned using localized orbitals and localized partial densities. Although the change in the electronic density is not completely described by the deformation of the two localized orbitals, OH bond and the appropriate lone pair orbital, the binding region is already well characterized with these local densities. (C) 2003 Published by Elsevier B.V.

引用

页码：117 / 122

页数：6

共 22 条

[1] Density functional theory based effective fragment potential method [J].