화학공학소재연구정보센터
Chemical Physics Letters, Vol.426, No.4-6, 426-430, 2006
Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
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. (c) 2006 Elsevier B.V. All rights reserved.