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Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding.
- Source :
-
Journal of Chemical Physics . 2016, Vol. 145 Issue 18, p1-13. 13p. 9 Diagrams, 3 Charts, 8 Graphs. - Publication Year :
- 2016
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 145
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 119511861
- Full Text :
- https://doi.org/10.1063/1.4966918