Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

• Autores: Provasi, Patricio Federico; Sauer, Stephan P.A.
• Año de publicación: 2010
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS; AUG-CC-PVTZ-J BASIS SET; B3LYP FUNCTIONAL; SOPPA(CCSD); DENSITY FUNCTIONAL THEORY; POLARIZATION; WAVE FUNCTIONS; COUPLED CLUSTER
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

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.
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
Fil: Sauer, Stephan P.A.. Universidad de Copenhagen; Dinamarca