Calculation of magnetic properties of HF, H2O, NH2 and CH4 molecules using a longitudinal gauge for the vector potential

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A transformation of the transverse Coulomb vector potential was implemented to calculate molecular magnetic properties via the random-phase approximation (RPA) within the framework of a "longitudinal gauge." In this gauge, the diamagnetic contribution to magnetic susceptibility is a tensor...

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Autor principal: Ferraro, Marta Beatriz
Otros Autores: Caputo, María Cristina, Varela, M.P.B, Lazzeretti, P.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: John Wiley and Sons Inc. 1998
Acceso en línea:Registro en Scopus
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100 1 |a Ferraro, Marta Beatriz 
245 1 0 |a Calculation of magnetic properties of HF, H2O, NH2 and CH4 molecules using a longitudinal gauge for the vector potential 
260 |b John Wiley and Sons Inc.  |c 1998 
270 1 0 |m Lazzeretti, P.; Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy 
504 |a Landau, L.D., Lifshitz, E.M., (1979) The Classical Theory of Fields, 4th Ed., , Pergamon Press, Oxford 
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504 |a Lazzeretti, P., Zanasi, R., (1985) Phys. Rev. A, 32, p. 2607 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) Chem. Phys. Lett. A, 220, p. 299 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1996) Encyclopedia of Nuclear Magnetic Resonance, p. 4318. , Wiley, New York 
504 |a Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic Press, New York 
504 |a Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507 
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504 |a (1991) Chem. Phys. Lett., 179, p. 479. , Ibid 
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504 |a Ferraro, M.B., Caputo, M.C., (1995) J. Mol. Struct. (Theochem), 335, p. 69 
504 |a Lazzeretti, P., Zanasi, R., (1996) Int. J. Quantum Chem., 60, p. 249 
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504 |a Ferraro, M.B., Heir, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1992) Phys. Rev. A, 45, p. 6272 
504 |a (1993) J. Chem. Phys., 98, p. 4030. , Ibid 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., Ferraro, M.B., Caputo, M.C., (1995) J. Chem. Phys., 103, p. 1852 
504 |a Lazzeretti, P., (1995) J. Mol. Struct. (Theochem), 336, p. 1 
504 |a Lazzeretti, P., Zanasi, R., (1986) Phys. Rev., 33, p. 3727 
504 |a Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) J. Mol. Struct., 305, p. 89 
504 |a (1994) Phys. Rev. A, 49, p. 3445. , Ibid 
504 |a Lazzeretti, P., Zanasi, R., (1986) J. Chem. Phys., 84, p. 3916 
504 |a Lazzeretti, P., Zanasi, R., (1986) J. Chem. Phys., 85, p. 5932 
504 |a Appleman, B.R., Dailey, B.P., (1974) Adv. Magn. Res., 7, p. 23 
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504 |a Kukolich, S.G., (1974) Chem. Phys. Lett., 5, p. 401 
504 |a Kukolich, S.G., Castleton, K.H., (1973) Chem. Phys. Lett., 18, p. 408 
504 |a Lazzeretti, P., Zanasi, R., Cadioli, B., (1977) J. Chem. Phys., 67, p. 382 
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504 |a Jameson, C.J., (1983) Nuclear Magnetic Resonance, Vol. 2, Specialist Periodical Reports, 2. , Royal Chemical Society, London 
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506 |2 openaire  |e Política editorial 
520 3 |a A transformation of the transverse Coulomb vector potential was implemented to calculate molecular magnetic properties via the random-phase approximation (RPA) within the framework of a "longitudinal gauge." In this gauge, the diamagnetic contribution to magnetic susceptibility is a tensor with equal diagonal components as in atoms, irrespective of molecular symmetry, whereas diagonal and average diamagnetic contributions to the nuclear magnetic shielding are the same as in the Coulomb gauge. Near-Hartree-Fock magnetic susceptibility and nuclear magnetic shielding tensors were evaluated for a set of small molecules, HF, H2O, NH3, and CH2, employing extended Gaussian basis sets. The peculiar features of the longitudinal gauge, and the fulfillment of a series of sum rules involving the virial operator, which must be satisfied to guarantee gauge invariance of total magnetic tensors, were exploited to check the degree of convergence of theoretical values and to estimate the corresponding Hartree-Fock limit for the properties. © 1998 John Wiley & Sons, Inc.  |l eng 
593 |a Departamento de Fisica, Fac. de Ciencias Exactes y Naturales, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina 
593 |a Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy 
690 1 0 |a GAUGE INVARIANCE 
690 1 0 |a MAGNETIC SHIELDING TENSOR 
690 1 0 |a MAGNETIC SUSCEPTIBILITY 
700 1 |a Caputo, María Cristina 
700 1 |a Varela, M.P.B. 
700 1 |a Lazzeretti, P. 
773 0 |d John Wiley and Sons Inc., 1998  |g v. 66  |h pp. 31-45  |k n. 1  |p Int J Quantum Chem  |x 00207608  |w (AR-BaUEN)CENRE-16  |t International Journal of Quantum Chemistry 
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963 |a VARI 

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