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dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Sauer, Stephan P.A.
dc.date.available
2017-05-31T21:55:27Z
dc.date.issued
2010-08
dc.identifier.citation
Provasi, 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.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/17240
dc.description.abstract
The 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.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute Of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Indirect Nuclear Spin-Spin Coupling Constants
dc.subject
Aug-Cc-Pvtz-J Basis Set
dc.subject
B3lyp Functional
dc.subject
Soppa(Ccsd)
dc.subject
Density Functional Theory
dc.subject
Polarization
dc.subject
Wave Functions
dc.subject
Coupled Cluster
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:46:54Z
dc.identifier.eissn
1089-7690
dc.journal.volume
133
dc.journal.number
5
dc.journal.pagination
1-10
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: 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.description.fil
Fil: Sauer, Stephan P.A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Journal Of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.3465553
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.3465553


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