Artículo
Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. "Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field" (1996) Theoretical Chemistry Accounts. 94(3):155-176
Consulte la política de Acceso Abierto del editor
Abstract:
The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define magnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule in the presence of nonhomogeneous external magnetic field. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been introduced to describe the contributions arising in nonuniform fields, and their origin dependence has been analyzed. Extended numerical tests on the ammonia molecule in a static, nonuniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions, and allowing for both angular momentum and torque formalisms in the calculation of paramagnetic contributions.
Registro:
| Documento: | Artículo |
| Título: | Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field |
| Autor: | Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. |
| Filiación: | Depto. de Física, F.C.E.y N., Universidad de Buenos Aires (1428), Pab. I, Buenos Aires, Argentina Dipartimento di Chimica, Università degli Studi, via Campi 183, I-41100 Modena, Italy |
| Palabras clave: | Magnetic multipoles; Magnetic susceptibility; Nonuniform magnetic field; Nuclear magnetic shielding |
| Año: | 1996 |
| Volumen: | 94 |
| Número: | 3 |
| Página de inicio: | 155 |
| Página de fin: | 176 |
| Título revista: | Theoretical Chemistry Accounts |
| Título revista abreviado: | Theor. Chem. Acc. |
| ISSN: | 1432881X |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v94_n3_p155_Caputo |
Referencias:
- Van Vleck, J.H., (1932) The Theory of the Electric and Magnetic Susceptibilities, , Oxford University Press
- Ramsey, N.F., (1950) Phys Rev, 78, p. 699
- (1952) Phys Rev, 86, p. 243
- (1956) Molecular Beams, , Oxford University Press, London
- Lazzeretti, P., (1987) Adv Chem Phys, 75, p. 507
- Lazzeretti, P., (1993) Theor Chim Acta, 87, p. 59
- Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) Phys Rev A, 49, p. 3445
- Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) J Molec Struct THEOCHEM, 305, p. 89
- Raab, R.E., (1975) Molec Phys, 29, p. 1323. , and references therein
- Bloch, F., (1961) W. Heisenberg und Die -Physik Unserer Zeit, p. 93. , Friedr Vieweg & Sohn, Braunschweig
- Buckingham, A.D., Stiles, P.J., (1972) Molec Phys, 24, p. 99
- Barron, L.D., Gray, C.G., (1973) J Phys A: Math Nucl Gen, 6, p. 59
- Woolley, R.G., (1973) J Phys B: Atom Mol Phys, 6, pp. L97
- Rowe, D.J., (1968) Rev Mod Phys, 40, p. 153
- Lazzeretti, P., Malagoli, M., Turci, L., Zanasi, R., (1993) J Chem Phys, 99, p. 6027
- Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York
- Lazzeretti, P., Zanasi, R., (1986) Phys Rev, A33, p. 3727
- Lazzeretti, P., Zanasi, R., (1987) J Chem Phys, 87, p. 472
- Hehre, W.J., Radom, L., Schleyer, P.V.R., Pople, J.A., (1986) Ab Initio Molecular Orbital Theory, , Wiley, New York
- Lazzeretti, P., Zanasi, R., (1986) J Chem Phys, 84, p. 3916
- Lazzeretti, P., Zanasi, R., (1986) J Chem Phys, 85, p. 5932
- Van Duijneveldt, F.B., (1971) IBM Res Rept RJ, p. 945
- Lazzeretti, P., Zanasi, R., Bursi, R., (1988) J Chem Phys, 89, p. 987
- Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) J Chem Phys, 98, p. 4030
- Lezzeretti, P., Zanasi, R., (1985) Phys Rev A, 32, p. 2607
- Cohen, E.R., Taylor, B.N., (1987) Rev Mod Phys, 59, p. 1121
- Runge, K., Sabin, J.R., (1996) Preliminary Report to the Thirty-Sixth Sanibel Symposium, , to be published, Feb
- McConnell, H.M., (1957) J Chem Phys, 27, p. 226
Citas:
---------- APA ----------
Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (1996) . Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field. Theoretical Chemistry Accounts, 94(3), 155-176.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v94_n3_p155_Caputo [ ]
---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field" . Theoretical Chemistry Accounts 94, no. 3 (1996) : 155-176.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v94_n3_p155_Caputo [ ]
---------- MLA ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field" . Theoretical Chemistry Accounts, vol. 94, no. 3, 1996, pp. 155-176.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v94_n3_p155_Caputo [ ]
---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field. Theor. Chem. Acc. 1996;94(3):155-176.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v94_n3_p155_Caputo [ ]
