title: Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.
abstract: The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the time-dependent density functional theory (TDDFT) using the PBE0 functional (TD-PBE0).In particular, the geometry relaxation in some ππ* and nπ* excited states of furan, pyrrole, pyridine, p-benzoquinone, uracil, adenine, 9,10-anthraquinone, coumarin, and 1,8-naphthalimide as well as the corresponding vertical transitions, including Rydberg excited states, have been analyzed in detail. The basis set and functional dependence of the results was also examined. The SAC-CI and TD-PBE0 calculations showed reasonable agreement in both transition energies and excited-state equilibrium structures for these heteroaromatic compounds.
authors.affiliation: LECIME, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR 7575 CNRS, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech , 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.
authors.forename: Diane
authors.initials: D
authors.lastname: Bousquet
authors.affiliation: Institute for Molecular Science and Research Center for Computational Science , 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan.|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8510, Japan.
authors.forename: Ryoichi
authors.initials: R
authors.lastname: Fukuda
authors.affiliation: Institute for Molecular Science and Research Center for Computational Science , 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan.
authors.forename: Phornphimon
authors.initials: P
authors.lastname: Maitarad
authors.affiliation: CEISAM, UMR CNRS 6230, BP 92208, Université de Nantes , 2, Rue de la Houssinière, 44322 Nantes, France.|Institut Universitaire de France , 103 Boulevard Saint Michel, F-75005 Paris, France.
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
authors.affiliation: LECIME, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR 7575 CNRS, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech , 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Ciofini
authors.affiliation: LECIME, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR 7575 CNRS, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech , 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.|Institut Universitaire de France , 103 Boulevard Saint Michel, F-75005 Paris, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
authors.affiliation: Institute for Molecular Science and Research Center for Computational Science , 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan.|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8510, Japan.
authors.forename: Masahiro
authors.initials: M
authors.lastname: Ehara