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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

American Institute of Physics

Autor: Salvador Sedano, Pedro
Mayer, István
Resum: 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
Accés al document: http://hdl.handle.net/2072/116811
Llenguatge: eng
Editor: American Institute of Physics
Drets: Tots els drets reservats
Matèria: 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
Títol: Energy partitioning for "fuzzy" atoms
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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