Energy partitioning for "fuzzy" atoms
| Data(s) |
2004
|
|---|---|
| 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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1646354 © Journal of Chemical Physics, 2004, vol. 120, núm. 11, p. 5046-5052 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-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 |
| Tipo |
info:eu-repo/semantics/article |
