DUGiDocsEnergy partitioning for "fuzzy" atoms
dc.contributor.author
dc.date.accessioned
2011-03-23T09:31:04Z
dc.date.available
2010-12-14T12:55:13Z
2011-03-23T09:31:04Z
dc.date.issued
2004
dc.identifier.citation
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
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0021-9606
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dc.description.abstract
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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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1646354
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© Journal of Chemical Physics, 2004, vol. 120, núm. 11, p. 5046-5052
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Energy partitioning for "fuzzy" atoms
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690