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A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes
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2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 19, 194311Article in journal (Refereed) Published
Abstract [en]

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. © 2013 AIP Publishing LLC.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013. Vol. 139, no 19, 194311
Keyword [en]
Density functional theory studies, Electric dipole, Hammett constants, Monosubstituted benzenes, Non-linear response, Reactivity descriptor, Substituted benzenes, Time dependent density functional theory, Aromatic compounds, Benzene, Birefringence, Density functional theory, Organic pollutants, Inert gases, benzene derivative, furan, furan derivative, inert gas, article, chemistry, electromagnetic field, quantum theory, Benzene Derivatives, Electromagnetic Fields, Furans, Noble Gases
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198732DOI: 10.1063/1.4830412ISI: 000327714900024ScopusID: 2-s2.0-84903366467OAI: oai:DiVA.org:kth-198732DiVA: diva2:1059099
Note

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