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

doi:10.1063/1.4917311

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

Department of Chemical and Environmental Engineering

Research output: Journal Publication › Article › peer-review

15 Citations (Scopus)

46 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 language	English
Article number	154119
Journal	Journal of Chemical Physics
Volume	142
Issue number	15
DOIs	https://doi.org/10.1063/1.4917311
Publication status	Published - 21 Apr 2015

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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Calculating Singlet Excited StatesAccepted author manuscript, 1.91 MB

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Hanson-Heine, M. W. D., Wriglesworth, A., Uroos, M., Calladine, J. A., Murphy, T. S., Hamilton, M., Clark, I. P., Towrie, M., Dowden, J., Besley, N. A., & George, M. W. (2015). Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142(15), Article 154119. https://doi.org/10.1063/1.4917311

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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.",

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

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year = "2015",

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doi = "10.1063/1.4917311",

language = "English",

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T2 - Comparison with fast time-resolved infrared spectroscopy of coumarins

AU - Hanson-Heine, Magnus W.D.

AU - Wriglesworth, Alisdair

AU - Uroos, Maliha

AU - Calladine, James A.

AU - Murphy, Thomas S.

AU - Hamilton, Michelle

AU - Clark, Ian P.

AU - Towrie, Michael

AU - Dowden, James

AU - Besley, Nicholas A.

AU - George, Michael W.

PY - 2015/4/21

Y1 - 2015/4/21

N2 - 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.

AB - 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.

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U2 - 10.1063/1.4917311

DO - 10.1063/1.4917311

M3 - Article

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VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154119

ER -

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

Abstract

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