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Abstract:

A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.

Registro:

Documento: Artículo
Título:Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
Autor:Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy
Año:2000
Volumen:112
Número:14
Página de inicio:6141
Página de fin:6151
DOI: http://dx.doi.org/10.1063/1.481215
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v112_n14_p6141_Caputo.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v112_n14_p6141_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2000) . Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC. Journal of Chemical Physics, 112(14), 6141-6151.
http://dx.doi.org/10.1063/1.481215
---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC" . Journal of Chemical Physics 112, no. 14 (2000) : 6141-6151.
http://dx.doi.org/10.1063/1.481215
---------- MLA ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC" . Journal of Chemical Physics, vol. 112, no. 14, 2000, pp. 6141-6151.
http://dx.doi.org/10.1063/1.481215
---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC. J Chem Phys. 2000;112(14):6141-6151.
http://dx.doi.org/10.1063/1.481215