Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins

Hanson-Heine, Magnus W.D. and Wrigglesworth, Alisdair and Uroos, Maliha and Calladine, James A. and Murphy, Thomas S. and Hamilton, Michelle and Clark, Ian P. and Towrie, Michael and Dowden, James and Besley, Nicholas A. and George, Michael W. (2015) Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142 (15). 154119/1-154119/7. ISSN 0021-9606

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In contrast to the ground state, the calculation of the infrared (IR) spectroscopy of molecular singlet excited states represents a substantial challenge. Here we use the structural IR fingerprint of the singlet excited states of a range of coumarin dyes to assess the accuracy of density functional theory based methods for the calculation of excited state IR spectroscopy. It is shown that excited state Kohn-Sham density functional theory provides a high level of accuracy and represents an alternative approach to time-dependent density functional theory for simulating the IR spectroscopy of the singlet excited states.

Item Type: Article
Additional Information: Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The journal of chemical physics, v. 142 (154119) and may be found at
Keywords: infrared spectroscopy, ground states, density functional theory
Schools/Departments: University of Nottingham Ningbo China > Faculty of Science and Engineering > Department of Chemical and Environmental Engineering
University of Nottingham, UK > Faculty of Science > School of Chemistry
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Depositing User: Besley, Nick
Date Deposited: 14 Sep 2015 09:48
Last Modified: 15 Oct 2018 09:28

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