Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions

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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. B...

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Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 2006
Materias:
Acetylene
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v426_n4-6_p426_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © 2006 Elsevier B.V. All rights reserved.

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