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Comptes Rendus Physique
Volume 10, n° 6
pages 491-503 (juillet 2009)
Doi : 10.1016/j.crhy.2008.08.002
Ab initio absorption spectra of 3-tert-butylcyclohexene
Spectres d’absorption ab initio du 3-tert-butylcyclohexène
 

Katalin Gaál-Nagy a, b, , Olivia Pulci a, c, Giovanni Onida a, b
a European Theoretical Spectroscopy Facility (ETSF) 
b CNISM-CNR-INFM, and Dipartimento di Fisica dell’Università di Milano, via Celoria 16, 20133 Milano, Italy 
c CNR-INFM and Dipartimento di Fisica dell’Università di Roma “Tor Vergata”, Via della Ricerca Scientifica, 00133 Roma, Italy 

Corresponding author.
Abstract

We present an ab initio investigation of the optical properties of 3-tert-butylcyclohexene in both its conformers. The optical spectra, here the photoabsorption cross section, have been obtained within density-functional theory at the independent-particle level, and within time-dependent density-functional theory. The optical spectra of the two conformers show small but visible differences, hence suggesting that optical absorption experiments can discriminate among the two molecular geometries. To cite this article: K. Gaál-Nagy et al., C. R. Physique 10 (2009).

The full text of this article is available in PDF format.
Résumé

Nous présentons une étude ab-initio des propriétés optiques de la molécule 3-tert-butylcyclohexène, dans ses deux conformères. Les spectres optiques, assimilés à la section efficace de photo-absorption, sont calculés en théorie de la fonctionnelle densité au niveau des particules indépendantes, et dans le cadre de la théorie de la fonctionnelle de densité dépendante du temps (TDDFT). Les spectres des deux conformères montrent des différences, petites mais visibles, et suggèrent la possibilité d’utiliser la spectroscopie optique pour distinguer parmi les deux structures moléculaires. Pour citer cet article : K. Gaál-Nagy et al., C. R. Physique 10 (2009).

The full text of this article is available in PDF format.

Keywords : Absorption spectra, 3-tert-butylcyclohexene

Mots-clés : Spectres d’absorption, 3-tert-butylcyclohexène




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