One- and two-center energy components in the atoms in molecules theory

Authors
Salvador, P Duran, M Mayer, I
Citation
P. Salvador et al., One- and two-center energy components in the atoms in molecules theory, J CHEM PHYS, 115(3), 2001, pp. 1153-1157
Citations number
6
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
3
Year of publication
2001
Pages
1153 - 1157
Database
ISI
SICI code
0021-9606(20010715)115:3<1153:OATECI>2.0.ZU;2-U
Abstract
The energy decomposition scheme proposed in a recent paper has been realize d by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical pictu re of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the g enuine chemical concepts. (C) 2001 American Institute of Physics.