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A theoretical study of the electronic spectrum of bithiophene

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A theoretical study of the electronic spectrum of bithiophene

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Rubio Mas, María Mercedes; Merchán Bonete, Manuela; Ortí Guillén, Enrique; Roos, Björn O.

Aquest document és un/a article, creat/da en: 1995

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000102000009003580000001&idtype=cvips&prog=normal&doi=10.1063/1.468587

The electronic spectrum of bithiophene in the energy range up to 6.0 eV has been studied using multiconfigurational second order perturbation theory (CASPT2) and a basis set of ANO type, with split valence quality and including polarization functions on all heavy atoms. Calculations were performed at a planar (trans) and twisted geometry. The calculated ordering of the excited singlet states is 1Bu, 1Bu, 1Ag, 1Ag, and 1Bu with 0–0 transition energies: 3.88, 4.15, 4.40, 4.71, and 5.53 eV, respectively. The first Rydberg transition (3s) has been found at 5.27 eV. The results have been used in aiding the interpretation of the experimental spectra, and in cases where a direct comparison is possible there is agreement between theory and experiment.

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