Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note

Authors
Mayer, I Hamza, A
Citation
I. Mayer et A. Hamza, Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note, THEOR CH AC, 105(4-5), 2001, pp. 360-364
Citations number
8
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
105
Issue
4-5
Year of publication
2001
Pages
360 - 364
Database
ISI
SICI code
1432-881X(200103)105:4-5<360:EDITTT>2.0.ZU;2-7
Abstract
It is shown that the molecular energy calculated at the self-consistent-hel d level can be strictly expressed as a sum of one- and two-atom energy comp onents in the framework of Bader's topological theory of atoms in molecules (AIM). The expressions of our recent "chemical energy component analysis" can be obtained from the AIM ones as some linear combination of atomic orbi tals mappings of the integrations over the atomic basins.