Artículo
Can induced orbital paramagnetism be controlled by strong magnetic fields?
Fecha de publicación:
09/2009
Editorial:
American Chemical Society
Revista:
Journal of Chemical Theory and Computation
ISSN:
1549-9618
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Strong Magentic Fields
,
Response Properties
,
Conductivity
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Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Can induced orbital paramagnetism be controlled by strong magnetic fields?; American Chemical Society; Journal of Chemical Theory and Computation; 5; 11; 9-2009; 3049-3059
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