Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding - Université Claude Bernard Lyon 1 Access content directly
Journal Articles Journal of Chemical Physics Year : 2016

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.
Fichier principal
Vignette du fichier
Volltext (PDF).pdf (1.12 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

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

Identifiers

Cite

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

Altmetric

Share

Gmail Facebook X LinkedIn More