1. Superior Performance of Range-Separated Hybrid Functionals for Describing \u03c3* \u2190 \u03c3 UV\u2013Vis Signatures of Three-Electron Two-Center Anions
- Author
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Céline Dupont, Denis Jacquemin, Elise Dumont, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), European Project: 278845,EC:FP7:ERC,ERC-2011-StG_20101014,MARCHES(2012), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), and Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
- Subjects
Range (particle radiation) ,010304 chemical physics ,Chemistry ,Computation ,Center (group theory) ,Electron ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Hybrid functional ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Improved performance ,chemistry.chemical_compound ,Ultraviolet visible spectroscopy ,Computational chemistry ,0103 physical sciences ,Physical chemistry ,Dimethyl disulfide ,Physical and Theoretical Chemistry - Abstract
International audience; 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.
- Published
- 2012