Jump to main content
Jump to site search

Issue 37, 2019
Previous Article Next Article

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Author affiliations

Abstract

The absorption spectra of naphthalene, anthracene, pentacene and pyrene in the ultraviolet-visible (UV-Vis) range have been simulated by using an efficient real-time generating function method that combines calculated adiabatic electronic excitation energies with vibrational energies of the excited states. The vertical electronic excitation energies have been calculated at the density functional theory level using the PBE0 functional and at the second-order approximate coupled-cluster level (CC2). The absorption spectra have been calculated at the PBE0 level for the studied molecules and at the CC2 level for naphthalene. The transition probabilities between vibrationally resolved states were calculated by using the real-time generating function method employing the full Duschinsky formalism. The absorption spectrum for naphthalene calculated at the PBE0 and CC2 levels agrees well with the experimental one after the simulated spectra have been blue-shifted by 0.48 eV and 0.12 eV at the PBE0 and CC2 level, respectively. The absorption spectra for anthracene, pentacene and pyrene simulated at the PBE0 level agree well with the experimental ones when they are shifted by 0.49 eV, 0.57 eV and 0.46 eV, respectively. The strongest transitions of the main vibrational bands have been assigned.

Graphical abstract: Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Back to tab navigation

Supplementary files

Article information


Submitted
26 Jul 2019
Accepted
10 Sep 2019
First published
11 Sep 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 21094-21103
Article type
Paper

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

I. Benkyi, E. Tapavicza, H. Fliegl and D. Sundholm, Phys. Chem. Chem. Phys., 2019, 21, 21094
DOI: 10.1039/C9CP04178H

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements