Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

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dc.contributor.author Poater i Teixidor, Jordi
dc.contributor.author Van Lenthe, Erik
dc.contributor.author Baerends, Evert Jan
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
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3290
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
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1567252
dc.relation.ispartof © Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Àtoms
dc.subject Aproximació, Teoria de l'
dc.subject Estructura molecular
dc.subject Funcional de densitat, Teoria del
dc.subject Mitjana (Estadística)
dc.subject Ressonància magnètica nuclear
dc.subject Approximation theory
dc.subject Atoms
dc.subject Average
dc.subject Density functionals
dc.subject Molecular structure
dc.subject Nuclear magnetic resonance
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.identifier.doi http://dx.doi.org/10.1063/1.1567252


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