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

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

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...

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Bibliographic Details
Main Authors: 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.
Format: Article
Language:English
Published: American Institute of Physics 2015
Subjects:
infrared spectroscopy
ground states
density functional theory
Online Access:https://eprints.nottingham.ac.uk/29967/
Description
Summary: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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