DIATOMIC INTERACTION ENERGIES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES

Authors
SIERRAALTA A FRENKING G
Citation
A. Sierraalta et G. Frenking, DIATOMIC INTERACTION ENERGIES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES, Theoretica Chimica Acta, 95(1-2), 1997, pp. 1-12
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
95
Issue
1-2
Year of publication
1997
Pages
1 - 12
Database
ISI
SICI code
0040-5744(1997)95:1-2<1:DIEITT>2.0.ZU;2-E
Abstract
A partitioning of the ab initio total energy into one-center and two-c enter terms is proposed. The partitioning scheme is developed using th e auxiliary function (L) over tilde(2, 1; 1, 2) = gamma(2, 1)gamma(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the exper imental trend of the dissociation energies for a series of related com pounds.