ISSN:
0040-5744
Schlagwort(e):
Key words: Electron density
;
Binding energy
;
Interaction energy
;
Topological theory
;
Charge density
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary. A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L˜(2, 1; 1, 2)=γ(2, 1)γ(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 experimental trend of the dissociation energies for a series of related compounds.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050179
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