A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 19, 194311- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2013. Vol. 139, no 19, 194311- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-102851DOI: 10.1063/1.4830412ISI: 000327714900024OAI: oai:DiVA.org:liu-102851DiVA: diva2:683826
Funding Agencies|EuroMagNET II, under EU|228043|Swedish Research Council|621-2010-5014|Italian Ministero dellIstruzione, Universita e Ricerca|2009C28YBF_001|National Supercomputer Centre (NSC), Sweden||Italian CINECA||2014-01-072014-01-022016-01-15