Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding - Université Claude Bernard Lyon 1 Accéder directement au contenu
Article Dans Une Revue The Journal of Chemical Physics Année : 2016

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Résumé

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.
Fichier principal
Vignette du fichier
Volltext (PDF).pdf (1.12 Mo) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-02290217 , version 1 (04-02-2021)

Identifiants

Citer

R. Ruger, Thomas Niehaus, Lenthe E. Van, T. Heine, L. Visscher. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding. The Journal of Chemical Physics, 2016, 145, pp.184102. ⟨10.1063/1.4966918⟩. ⟨hal-02290217⟩
28 Consultations
157 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More