Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1040, Issue -, Pages 126-135Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2014.02.011
Keywords
Azobenzene; Photoisomerization; Quantum decoherence; Nonadiabatic dynamics simulations; Surface hopping
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Funding
- University of Pisa
- NCSA [TG-CHE090047]
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We present surface hopping simulations of the photodynamics of azobenzene excited in the pi -> pi* band, in vacuo and in two solvents of different viscosity. We apply the overlap based quantum decoherence correction (ODC) previously devised by our group, and we propose a criterium to calibrate the ODC when no experimental or theoretical benchmarks are available. We show that decoherence has an important effect on the excited state decay. Solvation also affects the lifetimes, as well as the quantum yields and important details of the reaction mechanism. (C) 2014 Elsevier B.V. All rights reserved.
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