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

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

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 the singlet excited states.

• Journal Article Type: Article
• Acceptance Date: Mar 26, 2015
• Online Publication Date: Apr 20, 2015
• Publication Date: Apr 20, 2015
• Deposit Date: Sep 14, 2015
• Publicly Available Date: Sep 14, 2015
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 0021-9606
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 142
• Issue: 15
• Article Number: 154119
• Pages: 1-7
• DOI: https://doi.org/10.1063/1.4917311
• Keywords: Infrared spectroscopy; Ground states; Density functional theory
• Public URL: https://nottingham-repository.worktribe.com/output/984058
• Publisher URL: http://scitation.aip.org/content/aip/journal/jcp/142/15/10.1063/1.4917311
• 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 http://scitation.aip.org/content/aip/journal/jcp/142/15/10.1063/1.4917311