title: Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.
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.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Magnus W D
authors.initials: MW
authors.lastname: Hanson-Heine
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Alisdair
authors.initials: A
authors.lastname: Wriglesworth
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Maliha
authors.initials: M
authors.lastname: Uroos
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: James A
authors.initials: JA
authors.lastname: Calladine
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Murphy
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Michelle
authors.initials: M
authors.lastname: Hamilton
authors.affiliation: Central Laser Facility, Science and Technology Facilities Council, Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom.
authors.forename: Ian P
authors.initials: IP
authors.lastname: Clark
authors.affiliation: Central Laser Facility, Science and Technology Facilities Council, Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom.
authors.forename: Michael
authors.initials: M
authors.lastname: Towrie
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: James
authors.initials: J
authors.lastname: Dowden
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Nicholas A
authors.initials: NA
authors.lastname: Besley
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
authors.forename: Michael W
authors.initials: MW
authors.lastname: George