Sum rules related to third-order properties: A numerical check

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Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a m...

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Autor principal: Caputo, M.C
Otros Autores: Lazzeretti, Paolo
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Elsevier 2003
Acceso en línea:Registro en Scopus
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100 1 |a Caputo, M.C. 
245 1 0 |a Sum rules related to third-order properties: A numerical check 
260 |b Elsevier  |c 2003 
270 1 0 |m Lazzeretti, P.; Dipartimento di Chimica, Univ. degli Studi Modena/R. Emilia, Via Campi 183, I-41100 Modena, Italy; email: lazzeret@unimo.it 
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504 |a Caputo, M.C., Lazzeretti, P., (2002) J. Chem. Phys., 116, p. 9611 
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504 |a http://www.html 
506 |2 openaire  |e Política editorial 
520 3 |a Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a molecule in the presence of three perturbations, that is, external electric and magnetic field, and intramolecular nuclear magnetic dipoles, are discussed. The relationships for invariance of the physical properties to a gauge translation are exactly the same as the constraints for charge conservation. They are expressed in terms of second-rank response properties, namely electric polarizabilities and electric shielding at the nuclei. An extended numerical test has been carried out to determine the Hartree-Fock limit for a series of quantities entering the gauge-invariance sum rules. © 2003 Elsevier Science B.V. All rights reserved.  |l eng 
536 |a Detalles de la financiación: Universidad de Buenos Aires, UBACYT X-098 
536 |a Detalles de la financiación: HPRN-CT-2000-00013 
536 |a Detalles de la financiación: Ministero dell’Istruzione, dell’Università e della Ricerca, MIUR 
536 |a Detalles de la financiación: P.L. wishes to thank Trond Saue for helpful discussions on the gauge problem. Financial support to this work from the European research and training network “Molecular Properties and Materials (MOLPROP)”, contract No. HPRN-CT-2000-00013, from the Italian MURST (Ministero dell’Università e della Ricerca Scientifica e Tecnologica), via 60 and 40% funds, from the University of Buenos Aires (UBACYT X-098), and from the Argentinian CONICET, is gratefully acknowledged. 
593 |a Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aire, Ciudad Universitaria. Pab. I, (1428) Buenos Aires, Argentina 
593 |a Dipartimento di Chimica, Univ. degli Studi Modena/R. Emilia, Via Campi 183, I-41100 Modena, Italy 
690 1 0 |a CHARGE CONSERVATION 
690 1 0 |a GAUGE INVARIANCE 
690 1 0 |a QUANTUM MECHANICAL SUM RULES 
690 1 0 |a ARTICLE 
690 1 0 |a CALCULATION 
690 1 0 |a ELECTROMAGNETIC FIELD 
690 1 0 |a MAGNETISM 
690 1 0 |a MOLECULAR BIOLOGY 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a POLARIZATION 
700 1 |a Lazzeretti, Paolo 
773 0 |d Elsevier, 2003  |g v. 288  |h pp. 281-289  |k n. 2-3  |p Chem. Phys.  |x 03010104  |w (AR-BaUEN)CENRE-4155  |t Chemical Physics 
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