Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6404
Title: Excited state geometries and vertical emission energies of solvated dyes for DSSC: a PCM/TD-DFT benchmark study
Authors: Bernini, Caterina
Zani, L.
Calamante, M.
Reginato, G.
Mordini, A.
Taddei, Maurizio 
Basosi, Riccardo 
Sinicropi, Adalgisa 
Issue Date: 2014
Project: None 
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Abstract: 
The ability of Time-Dependent Density FunctionalTheory (TD-DFT) to provide excited state geometries andreproduce emission energies of organic D-π-A dyes designed forDSSC applications is evaluated. The performance of six functionals(CAM-B3LYP, MPW1K, ωB97X-D, LC-BLYP, LC-ωPBE, andM06-HF) in combination with three basis sets (cc-pVDZ,6-31+G(d,p), and 6-311+G(2d,p)) has been analyzed. Solventeffects have been taken into account by means of a PolarizableContinuum Model in both LR and SS formalisms. Our LR-PCM/TD-DFT results show that accurate emission energies areobtained only when solvent effects are included in the computationof excited state geometries and when a range separated hybridfunctional is used. Vertical emission energies are reproduced with a mean absolute error of at most 0.2 eV. The accuracy is furtherimproved using the SS-PCM formalism.
Description: 
60878
URI: http://hdl.handle.net/20.500.12779/6404
ISSN: 1549-9618
DOI: 10.1021/ct500328t
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