Description of the gauge invariance of molecular magnetic properties of the SF6 molecule

Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular ma...

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Detalles Bibliográficos
Autor principal: Caputo, María Cristina
Otros Autores: Ferraro, Marta Beatriz
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Elsevier 1996
Acceso en línea:Registro en Scopus
DOI
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Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
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100 1 |a Caputo, María Cristina 
245 1 0 |a Description of the gauge invariance of molecular magnetic properties of the SF6 molecule 
260 |b Elsevier  |c 1996 
270 1 0 |m Ferraro, M.B.; Departamento de Fisica, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., Ferraro, M.B., Caputo, M.C., (1995) J. Chem. Phys., 103, p. 1852 
504 |a Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1992) Phys. Rev. A, 45, p. 6272 
504 |a (1993) J. Chem. Phys., 98, p. 4030 
504 |a Landau, L., Lifshitz, E., (1970) Théorie de Champs, 3rd Edn., , Mir, Moscow 
504 |a Landau, L., Lifshitz, E., (1966) Mécanique Quantique, , Mir, Moscow 
504 |a Geertsen, J., (1989) J. Chem. Phys., 90, p. 4892 
504 |a (1991) Chem. Phys. Lett., 179-188, p. 479 
504 |a Ferraro, M.B., Caputo, M.C., (1995) J. Mol. Struct. (Theochem), 335, p. 69 
504 |a Rowe, D.J., (1968) Rev. Mod. Phys., 40, p. 153 
504 |a Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507 
504 |a Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic Press, New York 
504 |a Lazzeretti, P., Zanasi, R., (1985) Phys. Rev. A, 32, p. 2607 
504 |a Lazzeretti, P., (1993) Theor. Chim. Acta, 87, p. 59 
504 |a Lazzeretti, P., Zanasi, R., (1986) Phys. Rev. A, 33, p. 3727 
504 |a Lazzeretti, P., Pincelli, U., Rossi, E., Zanasi, R., (1983) J. Chem. Phys., 79, p. 4085 
504 |a Sadlej, A.J., (1988) Collect. Czech Chem. Commun., 53, p. 1995 
504 |a McLean, A.D., Chandler, G.S., (1980) J. Chem. Phys., 72, p. 5639 
504 |a (1979) IBM Research Report RJ2665 (34180) 
504 |a Van Duijneveldt, F.B., (1971) IBM Research Report RJ945 
504 |a Von Niessen, W., Kraemer, W.P., Diercksen, G.H.F., (1979) Chem. Phys. Lett., 63, p. 65 
504 |a Van Duijneveldt-Van De Rijdt, J.G.C.M., Van Duijneveldt, F.B., (1982) J. Mol. Struct. (Theochem), 89, p. 185 
504 |a Herzberg, G., (1966) Electronic Spectra and Electronic Structures of Polyatomic Molecules, , Van Nostrand, Princeton, NJ 
504 |a Henkel, P., Klemm, W., (1935) Z. Anorg. Allg. Chem., 222, p. 70 
504 |a (1984) Handbook of Chemistry and Physics, 65th Edn., , CRC Press, Boca Raton, FL 
504 |a Lazzeretti, P., Zanasi, R., Prosperi, T., Lapiccirella, A., (1988) Chem. Phys. Lett., 150, p. 115 
504 |a Lazzeretti, P., Zanasi, R., (1984) Chem. Phys. Lett., 112, p. 13 
504 |a Garg, S.K., Ripmeester, J.A., Davidson, D.W., (1980) J. Magn. Reson., 39, p. 317 
504 |a Mohanty, S., (1973) J. Chem. Phys., 59, p. 4415 
506 |2 openaire  |e Política editorial 
520 3 |a Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular magnetic properties depends on the fulfillment of very general gauge-invariance sum rules and on the quality of the basis set employed.  |l eng 
593 |a Departamento de Fisica, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina 
690 1 0 |a GAUGE INVARIANCE 
690 1 0 |a MAGNETIC SHIELDING TENSOR 
690 1 0 |a MAGNETIC SUSCEPTIBILITY 
700 1 |a Ferraro, Marta Beatriz 
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