Data di Pubblicazione:
2009
Citazione:
Ab initio absorption spectra of 3-tert-butylcyclohexene / K. Gaal-Nagy, O. Pulci, G. Onida. - In: COMPTES RENDUS PHYSIQUE. - ISSN 1631-0705. - 10:6(2009), pp. 491-503. [10.1016/j.crhy.2008.08.002]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
absorption spectra ; 3-tert-butylcyclohexene
Elenco autori:
K. Gaal Nagy, O. Pulci, G. Onida
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