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

Tobias Fahleson, Patrick Norman, Sonia Coriani, Antonio Rizzo*, Geert L. J. A. Rikken

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
Article number194311
JournalJournal of Chemical Physics
Volume139
Issue number19
ISSN0021-9606
DOIs
Publication statusPublished - 2013
Externally publishedYes

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