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Ab initio study on the low-lying excited states of retinal

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Ab initio study on the low-lying excited states of retinal

dc.contributor.author	Merchán Bonete, Manuela
dc.contributor.author	González Luque, Remedios
dc.date.accessioned	2010-07-28T11:51:51Z
dc.date.available	2010-07-28T11:51:51Z
dc.date.issued	1997
dc.identifier.uri	http://hdl.handle.net/10550/16705
dc.language.iso	en	en
dc.relation	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000106000003001112000001&idtype=cvips&prog=normal&doi=10.1063/1.473207	en
dc.source	MERCHÁN, Manuela ; GONZÁLEZ LUQUE, Remedios. Ab initio study on the low-lying excited states of retinal. En: Journal of Chemical Physics, 1997, vol. 106, no. 3	en
dc.subject	Organic compounds ; Excited states ; Ab initio calculations ; Perturbation theory ; Triplet state ; Solvent effects ; Isomerisation ; Ground states ; Two-photon spectra ; Photochemistry	en
dc.title	Ab initio study on the low-lying excited states of retinal	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.473207	en
dc.description.abstractenglish	Ab initio results for the electronic spectrum of all-trans-retinal and its truncated model 3-methyl-all-trans (10-s-cis)-2,4,6,8,10-undecapentaen-1-al are presented. The study includes geometry determination of the ground state. Vertical excitation energies have been computed using multiconfigurational second-order perturbation theory through the CASPT2 formalism. The lowest singlet excited state in gas phase is predicted to be of nπ∗ character. The lowest triplet state corresponds, however, to a ππ∗ state. The most intense feature of the spectrum is due to the strongly dipole-allowed ππ∗ transition, in accordance with the observed maximum in the one-photon spectra. The vertical excitation energies of the Bu- and Ag-like states are found close, the latter ≈ 1 eV higher than the maximum in the two-photon spectra. Solvent effects and nonvertical nature of the observed maximum in the two-photon spectra are invoked in rationalizing the deviation with respect to the best present estimate for the Ag-like state. In addition, qualitative aspects of the one-bond photoisomerization about the C11 = C12 double bond of retinal are considered. The overall isomerization picture from 11-cis into all-trans-retinal, as taking place mainly along the triplet manifold, agrees with experimental evidence.	en
dc.description.private	merchan@uv.es ; gonzaler@uv.es	en
dc.type.hasVersion	VoR	es_ES