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.
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]
Ab initio absorption spectra of 3-tert-butylcyclohexene
G. OnidaUltimo
2009
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.
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