DUGiDocsNuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
dc.contributor.author
dc.date.accessioned
2011-03-23T08:50:39Z
dc.date.available
2010-12-14T12:54:33Z
2011-03-23T08:50:39Z
dc.date.issued
2003
dc.identifier.citation
Poater, J., Van Lenthe, E., i Baerends, E.J. (2003). Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory. Journal of Chemical Physics, 118 (19), 8584-8593. Recuperat 23 març 2011, a http://link.aip.org/link/doi/10.1063/1.1567252
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0021-9606
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dc.description.abstract
The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential
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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/10.1063/1.1567252
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© Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690