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Title: Dynamics of benzene excimer formation from the parallel-displaced dimer
Authors: Cardozo, Thiago M.
Galliez, Andre P.
Borges, Itamar
Plasser, Felix
Aquino, Adelia J.
Barbatti, Mario
Lischka, Hans
Issue Date: 2018
Publisher: © Royal Society of Chemistry (RSC)
Citation: CARDOZO, T.M. ... et al, 2018. Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical Chemistry Chemical Physics, doi:10.1039/C8CP06354K.
Abstract: Excimers play a key role in a variety of excited-state processes, such as exciton trapping, fluorescence quenching, and singlet-fission. The dynamics of benzene excimer formation in the first 2 ps after S1 excitation from the parallel-displaced geometry of the benzene dimer is reported here. It was simulated via nonadiabatic surface-hopping dynamics using the second-order algebraic diagrammatic construction (ADC(2)). After excitation, the benzene rings take ∼0.5–1.0 ps to approach each other in a parallel-stacked structure of the S1 minimum and stay in the excimer region for ∼0.1–0.4 ps before leaving due to excess vibrational energy. The S1–S2 gap widens considerably while the rings visit the excimer region in the potential energy surface. Our work provides detailed insight into correlations between nuclear and electronic structure in the excimer and shows that decreased ring distance goes along with enhanced charge transfer and that fast exciton transfer happens between the rings, leading to the equal probability of finding the exciton in each ring after around 1.0 ps.
Description: This paper is closed access until 13 December 2019.
Sponsor: TMC, IB and HL thank the Brazilian Agency CAPES for support of this work in the framework of the Science without Borders Brazilian Program. MB thanks the support of the Excellence Initiative of Aix-Marseille University (A*MIDEX) and the project Equip@Meso (ANR-10-EQPX-29-01), both funded by the French Government ‘‘Investissements d’Avenir’’ program. MB also acknowledges funding from the WSPLIT project (ANR-17-CE05-0005-01). This work was supported by the Center for Integrated Nanotechnologies (Project No. C2013A0070), an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DEAC04-94AL85000).
Version: Accepted for publication
DOI: 10.1039/c8cp06354k
URI: https://dspace.lboro.ac.uk/2134/36520
Publisher Link: https://doi.org/10.1039/c8cp06354k
ISSN: 1463-9076
Appears in Collections:Closed Access (Chemistry)

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