Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2012

Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions

Céline Dupont

Résumé

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.
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hal-00865317 , version 1 (24-09-2013)

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Céline Dupont, Elise Dumont, Denis Jacquemin. Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions. Journal of Physical Chemistry A, 2012, 116 (12), pp.3237-3246. ⟨10.1021/jp211875r⟩. ⟨hal-00865317⟩
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