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
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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
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Año: | 1994
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Volumen: | 49
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Número: | 5
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Página de inicio: | 3445
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Página de fin: | 3449
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DOI: |
http://dx.doi.org/10.1103/PhysRevA.49.3445 |
Título revista: | Physical Review A
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ISSN: | 10502947
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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