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Title:
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Energy partitioning for "fuzzy" atoms
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Author:
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Salvador Sedano, Pedro; Mayer, István
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Abstract:
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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 |
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Publication date:
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2011-03-26 |
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Subject(s):
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-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 |
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Rights:
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Tots els drets reservats |
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Document type:
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Article |
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Published by:
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American Institute of Physics
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