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 ener...
| Autores: | , |
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| Formato: | artículo |
| Fecha de publicación: | 2004 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/3292 |
| Acesso em linha: | http://hdl.handle.net/10256/3292 |
| Access Level: | acceso abierto |
| Palavra-chave: | 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 |
| Resumo: | 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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