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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. © 2013 Copyright Taylor and Francis Group, LLC.

Registro:

Documento: Artículo
Título:On the origin independence of the Verdet tensor†
Autor:Caputo, M.C.; Coriani, S.; Pelloni, S.; Lazzeretti, P.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I, Buenos Aires, 1428, Argentina
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, Via L. Giorgieri 1, Trieste, 34127, Italy
Dipartimento di Scienze Chimiche e Geologiche, Università Degli Studi di Modena e Reggio Emilia, Via G. Campi 183, Modena, 41124, Italy
Palabras clave:Faraday effect; sum rule for origin independence; symmetry unique components; Verdet constant; Verdet tensor; Algebraic approximation; Electronic wave functions; Gaussian functions; Quantum-chemical methods; Random phase approximations; Sum rule; Variational calculation; Verdet constant; Sum rule; Verdet constant; Faraday effect; Molecules; Quantum chemistry; Variational techniques; Tensors; Faraday effect
Año:2013
Volumen:111
Número:9-11
Página de inicio:1405
Página de fin:1413
DOI: http://dx.doi.org/10.1080/00268976.2013.793845
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v111_n9-11_p1405_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Coriani, S., Pelloni, S. & Lazzeretti, P. (2013) . On the origin independence of the Verdet tensor†. Molecular Physics, 111(9-11), 1405-1413.
http://dx.doi.org/10.1080/00268976.2013.793845
---------- CHICAGO ----------
Caputo, M.C., Coriani, S., Pelloni, S., Lazzeretti, P. "On the origin independence of the Verdet tensor†" . Molecular Physics 111, no. 9-11 (2013) : 1405-1413.
http://dx.doi.org/10.1080/00268976.2013.793845
---------- MLA ----------
Caputo, M.C., Coriani, S., Pelloni, S., Lazzeretti, P. "On the origin independence of the Verdet tensor†" . Molecular Physics, vol. 111, no. 9-11, 2013, pp. 1405-1413.
http://dx.doi.org/10.1080/00268976.2013.793845
---------- VANCOUVER ----------
Caputo, M.C., Coriani, S., Pelloni, S., Lazzeretti, P. On the origin independence of the Verdet tensor†. Mol. Phys. 2013;111(9-11):1405-1413.
http://dx.doi.org/10.1080/00268976.2013.793845