title: Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study.
abstract: In this communication we use the density functional theory-based multi-reference configuration interaction (DFT/MRCI) and the second-order algebraic diagrammatic construction (ADC(2)) methods to compute the spectroscopic and second-order nonlinear optical (NLO) properties of Ru(ii)-based NLO-phores. For some of the complexes, an appropriate treatment of doubly excited states is essential to correctly describe their spectroscopic and photochemical properties. Geometrical and solvent relaxation effects are also assessed. An adequate treatment of solvent effects seems critical for an accurate description of the NLO properties of these complexes.
authors.affiliation: Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes, 2, Rue de la Houssinière, UMR CNRS no. 6320, BP 92208, 44322 Nantes, Cedex 3, France. daniel.escudero@univ-nantes.fr.
authors.forename: Daniel
authors.initials: D
authors.lastname: Escudero
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
authors.forename: Benoît
authors.initials: B
authors.lastname: Champagne