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Abstract:

Magnetic hypersusceptibilities and hypershielding at the nuclei of BH, CH+,C4H4, and C8H8 molecules in the presence of an external spatially uniform, time-independent magnetic field have been investigated accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained at the coupled Hartree-Fock and density-functional levels of theory within the conventional common-origin approach, using extended gaugeless basis sets. The fundamental role of electron correlation effects was assessed. Critical values of the applied magnetic field at which transition from paramagnetic to diamagnetic behavior would occur were estimated. It is shown that perturbative methods may successfully be employed to estimate the interaction energy for big cyclic molecules. © 2009 American Chemical Society.

Registro:

Documento: Artículo
Título:Can induced orbital paramagnetism be controlled by strong magnetic fields?
Autor:Pagola, G.I.; Ferraro, M.B.; Lazzeretti, P.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428), Buenos Aires, Argentina
Dipartimento di Chimica dell'Universita degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
Año:2009
Volumen:5
Número:11
Página de inicio:3049
Página de fin:3059
DOI: http://dx.doi.org/10.1021/ct900390s
Título revista:Journal of Chemical Theory and Computation
Título revista abreviado:J. Chem. Theory Comput.
ISSN:15499618
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n11_p3049_Pagola

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Citas:

---------- APA ----------
Pagola, G.I., Ferraro, M.B. & Lazzeretti, P. (2009) . Can induced orbital paramagnetism be controlled by strong magnetic fields?. Journal of Chemical Theory and Computation, 5(11), 3049-3059.
http://dx.doi.org/10.1021/ct900390s
---------- CHICAGO ----------
Pagola, G.I., Ferraro, M.B., Lazzeretti, P. "Can induced orbital paramagnetism be controlled by strong magnetic fields?" . Journal of Chemical Theory and Computation 5, no. 11 (2009) : 3049-3059.
http://dx.doi.org/10.1021/ct900390s
---------- MLA ----------
Pagola, G.I., Ferraro, M.B., Lazzeretti, P. "Can induced orbital paramagnetism be controlled by strong magnetic fields?" . Journal of Chemical Theory and Computation, vol. 5, no. 11, 2009, pp. 3049-3059.
http://dx.doi.org/10.1021/ct900390s
---------- VANCOUVER ----------
Pagola, G.I., Ferraro, M.B., Lazzeretti, P. Can induced orbital paramagnetism be controlled by strong magnetic fields?. J. Chem. Theory Comput. 2009;5(11):3049-3059.
http://dx.doi.org/10.1021/ct900390s