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dc.contributor.author Pagola, Gabriel Ignacio
dc.contributor.author Ferraro, Marta Beatriz
dc.contributor.author Lazzeretti, Paolo
dc.date.available 2018-10-01T17:11:33Z
dc.date.issued 2009-09
dc.identifier.citation 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
dc.identifier.issn 1549-9618
dc.identifier.uri http://hdl.handle.net/11336/61373
dc.description.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.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject STRONG MAGENTIC FIELDS
dc.subject RESPONSE PROPERTIES
dc.subject CONDUCTIVITY
dc.subject.classification Astronomía
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Can induced orbital paramagnetism be controlled by strong magnetic fields?
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2018-10-01T14:26:23Z
dc.journal.volume 5
dc.journal.number 11
dc.journal.pagination 3049-3059
dc.journal.pais Estados Unidos
dc.journal.ciudad Nueva York
dc.description.fil Fil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil Fil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; Italia
dc.journal.title Journal of Chemical Theory and Computation
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ct900390s
dc.conicet.fuente unificacion


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)