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Journal articles
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
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.
https://hal-univ-lyon1.archives-ouvertes.fr/hal-02290217
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Submitted on : Thursday, February 4, 2021 - 1:50:10 PM
Last modification on : Wednesday, December 1, 2021 - 5:14:02 PM
Long-term archiving on: : Wednesday, May 5, 2021 - 6:55:42 PM
Contributor : Depot 3 Lyon 1 Connect in order to contact the contributor
Submitted on : Thursday, February 4, 2021 - 1:50:10 PM
Last modification on : Wednesday, December 1, 2021 - 5:14:02 PM
Long-term archiving on: : Wednesday, May 5, 2021 - 6:55:42 PM
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