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Abstract:

The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting flexible Gaussian basis sets of large size. Magnetic susceptibilities are quite harder to evaluate accurately in the Landau gauge than in Coulomb gauge. Calculated nuclear magnetic shieldings are close to the Hartree-Fock limit. Sum rules for charge conservation and origin independence of magnetic susceptibility and nuclear magnetic shieldings are fairly well satisfied by basis sets of extended size. © 1993 American Institute of Physics.

Registro:

Documento: Artículo
Título:Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
Autor:Ferraro, M.B.; Herr, T.E.; Lazzeretti, P.; Malagoli, M.; Zanasi, R.
Filiación:Departamento de Física, Universidad de Buenos Aires, (1428) Ciudad Universitaria, Pab. I, Buenos Aires, Argentina
Dipartimento di Chimica, Università degli Studi di Modena, Via Campi 183, 41100 Modena, Italy
Año:1993
Volumen:98
Número:5
Página de inicio:4030
Página de fin:4040
DOI: http://dx.doi.org/10.1063/1.464033
Título revista:The Journal of Chemical Physics
ISSN:00219606
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v98_n5_p4030_Ferraro

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Citas:

---------- APA ----------
Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M. & Zanasi, R. (1993) . Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules. The Journal of Chemical Physics, 98(5), 4030-4040.
http://dx.doi.org/10.1063/1.464033
---------- CHICAGO ----------
Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R. "Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules" . The Journal of Chemical Physics 98, no. 5 (1993) : 4030-4040.
http://dx.doi.org/10.1063/1.464033
---------- MLA ----------
Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R. "Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules" . The Journal of Chemical Physics, vol. 98, no. 5, 1993, pp. 4030-4040.
http://dx.doi.org/10.1063/1.464033
---------- VANCOUVER ----------
Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R. Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules. 1993;98(5):4030-4040.
http://dx.doi.org/10.1063/1.464033