Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Ruger R, Niehaus T, Van Lenthe E, Heine T, Visscher L (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 145
Article Number: 184102
Journal Issue: 18
DOI: 10.1063/1.4966918
Abstract
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.
Involved external institutions
Software for Chemistry & Materials B.V.
Netherlands (NL)
Université Claude Bernard Lyon 1 (UCB)
France (FR)
Universität Leipzig
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
Netherlands (NL)
Université Claude Bernard Lyon 1 (UCB)
France (FR)
Universität Leipzig
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
How to cite
APA:
Ruger, R., Niehaus, T., Van Lenthe, E., Heine, T., & Visscher, L. (2016). Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding. Journal of Chemical Physics, 145(18). https://dx.doi.org/10.1063/1.4966918
MLA:
Ruger, Robert, et al. "Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding." Journal of Chemical Physics 145.18 (2016).
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