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dc.contributor.author
Caputo, Maria Cristina
dc.contributor.author
Coriani, S.
dc.contributor.author
Pelloni, S.
dc.contributor.author
Lazzeretti, P.
dc.date.available
2015-10-09T17:26:28Z
dc.date.issued
2013-05-13
dc.identifier.citation
Caputo, Maria Cristina; Coriani, S.; Pelloni, S.; Lazzeretti, P.; On the origin independence of the Verdet tensor; Taylor & Francis Ltd; Molecular Physics; 111; 9-11; 13-5-2013; 1405-1413
dc.identifier.issn
0026-8976
dc.identifier.uri
http://hdl.handle.net/11336/2472
dc.description.abstract
The condition for invariance under a translation of the coordinate system of the Verdet tensor and the Verdet constant, calculated via quantum chemical methods using gaugeless basis sets, is expressed by a vanishing sum rule involving a third-rank polar tensor. The sum rule is, in principle, satisfied only in the ideal case of optimal variational electronic wavefunctions. In general, it is not fulfilled in non-variational calculations and variational calculations allowing for the algebraic approximation, but it can be satisfied for reasons of molecular symmetry. Group-theoretical procedures have been used to determine (i) the total number of non-vanishing components and (ii) the unique components of both the polar tensor appearing in the sum rule and the axial Verdet tensor, for a series of symmetry groups. Test calculations at the random-phase approximation level of accuracy for water, hydrogen peroxide and ammonia molecules, using basis sets of increasing quality, show a smooth convergence to zero of the sum rule. Verdet tensor components calculated for the same molecules converge to limit values, estimated via large basis sets of gaugeless Gaussian functions and London orbitals.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis Ltd
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
FARADAY EFFECT
dc.subject
SUM RULE FOR ORIGIN INDEPENDENCE
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SYMMETRY UNIQUE COMPONENTS
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VERDET CONSTANT
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VERDET TENSOR
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
On the origin independence of the Verdet tensor
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-03-30 10:35:44.97925-03
dc.journal.volume
111
dc.journal.number
9-11
dc.journal.pagination
1405-1413
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Coriani, S.. Università degli Studi di Trieste; Italia
dc.description.fil
Fil: Pelloni, S.. Università di Modena e Reggio Emilia; Italia
dc.description.fil
Fil: Lazzeretti, P.. Università di Modena e Reggio Emilia; Italia
dc.journal.title
Molecular Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/00268976.2013.793845
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793845
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