Artículo
Caputo, M.C.; Ferraro, M.B.; Pagola, G.I.; Lazzeretti, P. "Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field" (2007) Journal of Chemical Physics. 126(15)
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Abstract:
The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory. The connection between these two quantities is provided by the Hellmann-Feynman theorem. The magnetically induced hypershielding at the nuclei accounts for distortion of molecular geometry caused by strong magnetic fields and for related changes of magnetic susceptibility. In homonuclear diatomics H2, N2, and F2, a field along the bond direction squeezes the electron cloud toward the center, determining shorter but stronger bond. It is shown that constraints for rotational and translational invariances and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. © 2007 American Institute of Physics.
Registro:
| Documento: | Artículo |
| Título: | Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| Autor: | Caputo, M.C.; Ferraro, M.B.; Pagola, G.I.; Lazzeretti, P. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactes y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy |
| Palabras clave: | Electric properties; Geometrical optics; Magnetic fields; Magnetic susceptibility; Molecular orientation; Perturbation techniques; Electric hypershielding; Hartree-Fock level; Homonuclear diatomics; Molecular geometry; Molecular structure |
| Año: | 2007 |
| Volumen: | 126 |
| Número: | 15 |
| DOI: | http://dx.doi.org/10.1063/1.2716666 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v126_n15_p_Caputo |
Referencias:
- Runge, K., Sabin, J.R., (1997) Int. J. Quantum Chem, 64, p. 561
- van Bentum, P.J.M., Maan, J.C., van Os, J., Kentgens, A.P.M., (2003) Chem. Phys. Lett, 376, p. 338
- Schmelcher, P., Cederbaum, L.S., (1997) Int. J. Quantum Chem, 64, p. 501
- Jost, R., (1997) Int. J. Quantum Chem, 64, p. 571
- Solem, J.C., Sheppard, M.G., (1997) Int. J. Quantum Chem, 64, p. 619
- Zaric, S., Ostojic, G.N., Kono, J., Shaver, J., Moore, V.C., Strano, M.S., Hauge, R.H., Wei, X., (2004) Science, 304, p. 1129
- Coskun, U.C., Wei, T.-C., Vishveshwara, S., Goldbart, P.M., Bezryadin, A., (2004) Science, 304, p. 1132
- Compernolle, S., Chibotaru, L.F., Ceulemans, A., (2006) Chem. Phys. Lett, 428, p. 119
- Lai, D., (2001) Rev. Mod. Phys, 73, p. 629
- Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2004) J. Chem. Phys, 120, p. 9556
- Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2004) Chem. Phys. Lett, 400, p. 133
- Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2005) Chem. Phys. Lett, 403, p. 403
- Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2005) J. Chem. Phys, 122, p. 074318
- Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2005) Phys. Rev. A, 72, p. 033401
- Žaucer, M., Ažman, A., (1977) Phys. Rev. A, 16, p. 475
- Ramsey, N.F., (1970) Phys. Rev. A, 1, p. 1320
- Vaara, J., Manninen, P., Lounila, J., (2003) Chem. Phys. Lett, 372, p. 750
- Manninen, P., Vaara, J., (2004) Phys. Rev. A, 69, p. 022503
- Soncini, A., Fowler, P.W., (2004) Chem. Phys. Lett, 400, p. 213
- Lazzeretti, P., Defranceschi, M., Berthier, G., (1995) Adv. Quantum Chem, 26, p. 1
- Lazzeretti, P., (2003) Electric and Magnetic Properties of Molecules, Handbook of Molecular Physics and Quantum Chemistry, 3 (PART. 1), pp. 53-145. , Wiley, Chichester
- Lazzeretti, P., (2006) Theor. Chem. Ace, 116, p. 420
- Lazzeretti, P., (1987) Adv. Chem. Phys, 75, p. 507
- Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York
- Amos, R.D., (1987) Adv. Chem. Phys, 67, p. 99
- Soncini, A., Lazzeretti, P., Bakken, V., Helgaker, T., (2004) J. Chem. Phys, 120, p. 3142
- M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998; P. Lazzeretti, M. Malagoli, and R. Zanasi, Technical report on project Sistemi informatici e calcolo parallelo, Research Report 1/67, Italian Consiglio Nazionale delle Richerche (CNR), 1991; Caputo, M.C., Lazzeretti, P., (2002) Chem. Phys, 284, p. 601
- Caputo, M.C., Lazzeretti, P., (2003) Chem. Phys, 288, p. 281
- Properties have been calculated for three molecular geometries, ie, at equilibrium and for nuclear displacements ±δ along x, y, or z. Magnetizability derivatives at equilibrium were obtained via numerical differentiation of an interpolation polynomial; McWeeny, R., (1973) Nature (London), 243, p. 196
- Mohr, P.J., Taylor, B.N., (2000) Rev. Mod. Phys, 72, p. 351
- (1993) Handbook of Chemistry and Physics, , 74th ed, CRC, Boca Raton, FL
Citas:
---------- APA ----------
Caputo, M.C., Ferraro, M.B., Pagola, G.I. & Lazzeretti, P. (2007) . Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field. Journal of Chemical Physics, 126(15).http://dx.doi.org/10.1063/1.2716666
---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B., Pagola, G.I., Lazzeretti, P. "Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field" . Journal of Chemical Physics 126, no. 15 (2007).http://dx.doi.org/10.1063/1.2716666
---------- MLA ----------
Caputo, M.C., Ferraro, M.B., Pagola, G.I., Lazzeretti, P. "Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field" . Journal of Chemical Physics, vol. 126, no. 15, 2007.http://dx.doi.org/10.1063/1.2716666
---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B., Pagola, G.I., Lazzeretti, P. Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field. J Chem Phys. 2007;126(15).http://dx.doi.org/10.1063/1.2716666
