Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding.
J Chem Phys
; 145(18): 184102, 2016 Nov 14.
Article
en En
| MEDLINE
| ID: mdl-27846673
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 3obfreq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.
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MEDLINE
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J Chem Phys
Año:
2016
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Article
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Países Bajos