INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
Treatment Of Non-Nuclear Attractors Within The Theory Of Atoms In Molecules II: Energy Decompositions
Autor/es:
D.R. ALCOBA; L. LAIN; A. TORRE; R.C. BOCHICCHIO
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
Elsevier B.V.
Referencias:
Lugar: Amsterdam; Año: 2006 vol. 426 p. 426 - 430
ISSN:
0009-2614
Resumen:
This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. Bochicchio, Chem. Phys. Lett. 407 (2005) 379]. Numerical determinations in the acetylene and dilithium molecules are reported and compared with those arising from other approaches.
