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Energy partitioning for "fuzzy" atoms
Salvador Sedano, Pedro; Mayer, István
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
Conjunts borrosos
Dinàmica molecular
Física nuclear
Funcional de densitat, Teoria del
Hilbert, Espais de
Orbitals moleculars
Density functionals
Fuzzy sets
Hilbert space
Molecular dynamics
Molecular orbitals
Nuclear physics
Tots els drets reservats
American Institute of Physics

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