Spelling suggestions: "subject:"UV/iis, spectroscopy, density"" "subject:"UV/iris, spectroscopy, density""
1 |
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight bindingRüger, Robert, Niehaus, Thomas, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas 19 June 2018 (has links)
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.
|
Page generated in 0.1044 seconds