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...
| Main Authors: | , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics
2015
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/29967/ |
| _version_ | 1848793893034786816 |
|---|---|
| author | 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. |
| author_facet | 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. |
| author_sort | Hanson-Heine, Magnus W.D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:07:32Z |
| format | Article |
| id | nottingham-29967 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T19:07:32Z |
| publishDate | 2015 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-299672018-10-15T09:28:53Z https://eprints.nottingham.ac.uk/29967/ 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. 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. American Institute of Physics 2015-04-20 Article PeerReviewed application/pdf en https://eprints.nottingham.ac.uk/29967/1/JCP-coumarin.pdf 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. and George, Michael W. (2015) Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142 (15). 154119/1-154119/7. ISSN 0021-9606 infrared spectroscopy ground states density functional theory http://scitation.aip.org/content/aip/journal/jcp/142/15/10.1063/1.4917311 doi:10.1063/1.4917311 doi:10.1063/1.4917311 |
| spellingShingle | infrared spectroscopy ground states density functional theory 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. Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title | Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title_full | Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title_fullStr | Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title_full_unstemmed | Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title_short | Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| title_sort | calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins |
| topic | infrared spectroscopy ground states density functional theory |
| url | https://eprints.nottingham.ac.uk/29967/ https://eprints.nottingham.ac.uk/29967/ https://eprints.nottingham.ac.uk/29967/ |