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

Magnus W.D. Hanson-Heine, Alisdair Wriglesworth, Maliha Uroos, James A. Calladine, Thomas S. Murphy, Michelle Hamilton, Ian P. Clark, Michael Towrie, James Dowden, Nicholas A. Besley, Michael W. George

Research output: Journal PublicationArticlepeer-review

12 Citations (Scopus)
5 Downloads (Pure)

Abstract

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 singlet excited states.

Original languageEnglish
Article number154119
JournalJournal of Chemical Physics
Volume142
Issue number15
DOIs
Publication statusPublished - 21 Apr 2015

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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