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Abstract:

Contributions to magnetic susceptibility and magnetic shielding of the nuclei, arising from electronic magnetic-quadrupole moments interacting with a magnetic field with a spatially uniform gradient, have been determined for a methane molecule, by a large-basis-set calculations within the random-phase approximation. The Hartree-Fock limit of accuracy has been achieved and the quality of the calculations has been confirmed via tests based on sum rules for the origin dependence of the response properties. © 1994 The American Physical Society.

Registro:

Documento: Artículo
Título:Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field
Autor:Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.; Malagoli, M.; Zanasi, R.
Filiación:Departamento de Física, Universidad de Buenos Aires, (1428) Ciudad Universitaria, Buenos Aires, Argentina
Dipartimento di Chimica, Università degli Studi, via Campi 183, 41100 Modena, Italy
Año:1994
Volumen:49
Número:5
Página de inicio:3445
Página de fin:3449
DOI: http://dx.doi.org/10.1103/PhysRevA.49.3445
Título revista:Physical Review A
ISSN:10502947
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v49_n5_p3445_Caputo

Referencias:

  • Van Vleck, J.H., (1932) The Theory of the Electric and Magnetic Susceptibilities, , Oxford University Press, London
  • Ramsey, N.F., (1950) Phys. Rev., 78, p. 699
  • Ramsey, N.F., (1952) Phys. Rev., 86, p. 243
  • Molecular Beams (Oxford University Press, London, 1956); Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507
  • Raab, R.E., Magnetic multipole moments (1975) Molecular Physics, 29, p. 1323
  • F. Bloch, in W. Heisenberg und die Physik unserer Zeit, edited by F. Bopp (Vieweg, Braunschweig, 1961), p. 93; Lazzeretti, P., (1993) Theor. Chim. Acta, 87, p. 59
  • Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R., J. Mol. Struct. (to be published); McConnell, H.M., (1957) J. Chem. Phys., 27, p. 226
  • Buckingham, A.D., Stiles, P.J., Magnetic multipoles and the ‘pseudo-contact’ chemical shift (1972) Molecular Physics, 24, p. 99
  • Rowe, D.J., (1968) Rev. Mod. Phys., 40, p. 153
  • Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York
  • Lazzeretti, P., Zanasi, R., (1986) J. Chem. Phys., 85, p. 5924
  • Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) J. Chem. Phys., 98, p. 4030
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Citas:

---------- APA ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M. & Zanasi, R. (1994) . Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field. Physical Review A, 49(5), 3445-3449.
http://dx.doi.org/10.1103/PhysRevA.49.3445
---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R. "Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field" . Physical Review A 49, no. 5 (1994) : 3445-3449.
http://dx.doi.org/10.1103/PhysRevA.49.3445
---------- MLA ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R. "Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field" . Physical Review A, vol. 49, no. 5, 1994, pp. 3445-3449.
http://dx.doi.org/10.1103/PhysRevA.49.3445
---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R. Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field. 1994;49(5):3445-3449.
http://dx.doi.org/10.1103/PhysRevA.49.3445