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dc.creatorProvasi, Patricio Federico-
dc.creatorSauer, Stephan P.A.-
dc.date2017-05-31T21:55:27Z-
dc.date2017-05-31T21:55:27Z-
dc.date2010-08-
dc.date2017-05-17T13:46:54Z-
dc.date.accessioned2019-04-29T15:35:05Z-
dc.date.available2019-04-29T15:35:05Z-
dc.date.issued2017-05-31T21:55:27Z-
dc.date.issued2017-05-31T21:55:27Z-
dc.date.issued2010-08-
dc.date.issued2017-05-17T13:46:54Z-
dc.identifierProvasi, Patricio Federico; Sauer, Stephan P.A.; Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl; American Institute Of Physics; Journal Of Chemical Physics; 133; 5; 8-2010; 1-10-
dc.identifier0021-9606-
dc.identifierhttp://hdl.handle.net/11336/17240-
dc.identifier1089-7690-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/297176-
dc.descriptionThe aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by Provasi et al. [J. Chem. Phys. 115, 1324 (2001)]. First, the completely uncontracted correlation consistent aug-cc-pVTZ basis sets were extended with four tight ss and three tight dd functions. Second, the ss and pp basis functions were contracted with the molecular orbital coefficients of self-consistent-field calculations performed with the uncontracted basis sets on the simplest hydrides of each atom. As a first illustration, we have calculated the one-bond indirect spin-spin coupling constants in BH−4BH4−, BF, AlH, AlF, SiH4SiH4, SiF4SiF4, PH3PH3, PF3PF3, H2SH2S, SF6SF6, HCl, and ClF at the level of density functional theory using the Becke three parameter Lee–Yang–Parr and the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes.-
dc.descriptionFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina-
dc.descriptionFil: Sauer, Stephan P.A.. Universidad de Copenhagen; Dinamarca-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherAmerican Institute Of Physics-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3465553-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.3465553-
dc.rightsinfo:eu-repo/semantics/openAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectINDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS-
dc.subjectAUG-CC-PVTZ-J BASIS SET-
dc.subjectB3LYP FUNCTIONAL-
dc.subjectSOPPA(CCSD)-
dc.subjectDENSITY FUNCTIONAL THEORY-
dc.subjectPOLARIZATION-
dc.subjectWAVE FUNCTIONS-
dc.subjectCOUPLED CLUSTER-
dc.subjectFísica Atómica, Molecular y Química-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleOptimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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