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
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.
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