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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
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Response Properties
dc.subject
Conductivity
dc.subject.classification
Astronomía
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Ciencias Físicas
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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


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