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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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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Elsevier
1996
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 04703caa a22006737a 4500 | ||
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| 001 | PAPER-18828 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250321085903.0 | ||
| 008 | 190411s1996 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-30244552786 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 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 | |
| 773 | 0 | |d Elsevier, 1996 |g v. 364 |h pp. 69-77 |k n. 1 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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