Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene

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The fourth-rank hypermagnetizability tensor of a series of planar conjugated molecules-i.e., aromatic naphthalene, nonaromatic borazine, antiaromatic flattened cyclo-octatetraene, pentalene, indacene, and the 60-carbon fullerene,-has been evaluated at the coupled Hartree-Fock level of accuracy, with...

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Detalles Bibliográficos
Autor principal: Pagola, G.I
Otros Autores: Pelloni, S., Caputo, M.C, Ferraro, Marta Beatriz, Lazzeretti, P.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2005
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CARBON
Acceso en línea:Registro en Scopus
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245 1 0 |a Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene 
260 |c 2005 
270 1 0 |m Pagola, G.I.; Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina 
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506 |2 openaire  |e Política editorial 
520 3 |a The fourth-rank hypermagnetizability tensor of a series of planar conjugated molecules-i.e., aromatic naphthalene, nonaromatic borazine, antiaromatic flattened cyclo-octatetraene, pentalene, indacene, and the 60-carbon fullerene,-has been evaluated at the coupled Hartree-Fock level of accuracy, within the conventional common-origin approach, via extended Gaussian basis sets. The theoretical predictions indicate that antiaromatic molecules are characterized by out-of-plane hypermagnetizability components much bigger than benzene's. The fullerene cage has a hypermagnetizability exceeding that of planar aromatics by three orders of magnitude. However, the experimental determination of the hypermagnetizabilities constitutes a big challenge. Chemically substituted carbon clusters seem good candidates for detection of cubic magnetic response. Understanding of the calculated hypermagnetizabilities is eased by plots of the differential electron density induced by the applied field. It is found that a strong magnetic field perpendicular to the plane of antiaromatic molecules causes a distortion of the electron charge density, which tends to break C-C double bonds. This charge stretching has a dynamical origin and may be qualitatively explained as a feedback effect due to the Lorentz force acting on the electron current density. © 2005 The American Physical Society.  |l eng 
593 |a Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina 
593 |a Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy 
650 1 7 |2 spines  |a CARBON 
690 1 0 |a ANTIAROMATIC MOLECULES 
690 1 0 |a GAUSSIAN BASIS SETS 
690 1 0 |a PLANAR CONJUGATED MOLECULES 
690 1 0 |a CURRENT DENSITY 
690 1 0 |a MAGNETIZATION 
690 1 0 |a FULLERENES 
700 1 |a Pelloni, S. 
700 1 |a Caputo, M.C. 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Lazzeretti, P. 
773 0 |d 2005  |g v. 72  |k n. 3  |p Phys Rev A  |x 10502947  |t Physical Review A - Atomic, Molecular, and Optical Physics 
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