title: Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions.
abstract: We assess the efficiency of density functionals for the description of UV-vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.
authors.affiliation: Université de Lyon, Institut de Chimie de Lyon, CNRS, Ecole normale supérieure de Lyon, 46 allée d'Italie, 69364 Lyon Cedex 07, France.
authors.forename: Céline
authors.initials: C
authors.lastname: Dupont
authors.forename: Élise
authors.initials: É
authors.lastname: Dumont
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin