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Energy partitioning for "fuzzy" atoms

The total energy of molecule in terms of ’fuzzy atoms’ presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical energy scale according to proper definitions. The Becke’s integration scheme and weight function determines realization of method which permits effective numerical integrations

© Journal of Chemical Physics, 2004, vol. 120, núm. 11, p. 5046-5052

American Institute of Physics

Author: Salvador Sedano, Pedro
Mayer, István
Date: 2004
Abstract: The total energy of molecule in terms of ’fuzzy atoms’ presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical energy scale according to proper definitions. The Becke’s integration scheme and weight function determines realization of method which permits effective numerical integrations
Format: application/pdf
Citation: Salvador, P., i Mayer, I. (2004). Energy partitioning for "fuzzy" atoms. Journal of Chemical Physics, 120 (11), 5046-5052. Recuperat 23 març 2011 a, http://link.aip.org/link/doi/10.1063/1.1646354
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3292
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1646354
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2004, vol. 120, núm. 11, p. 5046-5052
Rights: Tots els drets reservats
Subject: Àtoms
Conjunts borrosos
Dinàmica molecular
Física nuclear
Funcional de densitat, Teoria del
Hilbert, Espais de
Orbitals moleculars
Atoms
Density functionals
Fuzzy sets
Hilbert space
Molecular dynamics
Molecular orbitals
Nuclear physics
Title: Energy partitioning for "fuzzy" atoms
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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