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Title: A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)
  2. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34127 Trieste (Italy)
  3. CNR - Consiglio Nazionale delle Ricerche, Istituto per i Processi Chimico Fisici (IPCF-CNR), UOS di Pisa, I-56124 Pisa (Italy)
  4. Laboratoire National des Champs Magnétiques Intenses, UPR3228, CNRS/INSA/UJF/UPS, Toulouse and Grenoble (France)
Publication Date:
OSTI Identifier:
22261955
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BENZENE; BIREFRINGENCE; DENSITY FUNCTIONAL METHOD; ELECTRIC DIPOLES; FURANS; RARE GASES; RESPONSE FUNCTIONS; SIMULATION