DUGiDocsEffective atomic orbitals for fuzzy atoms
dc.contributor.author
dc.date.accessioned
2011-03-22T12:24:34Z
dc.date.available
2010-12-14T12:54:21Z
2011-03-22T12:24:34Z
dc.date.issued
2009
dc.identifier.citation
Mayer, I., i Salvador, P. (2009). Effective atomic orbitals for fuzzy atoms. Journal of Chemical Physics, 130 (23), 234106. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.3153482
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance
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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/10.1063/1.3153482
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© Journal of Chemical Physics, 2009, vol. 130, núm. 23
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Effective atomic orbitals for fuzzy atoms
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
016139
dc.identifier.eissn
1089-7690