Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.
J Chem Phys
; 142(15): 154119, 2015 Apr 21.
Article
en En
| MEDLINE
| ID: mdl-25903878
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.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2015
Tipo del documento:
Article
País de afiliación:
Reino Unido