Calculation of vibrationally resolved absorption spectra of acenes and pyrene-Reference-Cited by-同舟云学术

Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Published:2019 Issue:37 Volume:21 Page:21094-21103
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Benkyi Isaac¹²³⁴,Tapavicza Enrico⁵⁶⁷⁶⁸^ORCID,Fliegl Heike⁹¹⁰¹¹¹²^ORCID,Sundholm Dage¹²³⁴^ORCID

Affiliation:

1. University of Helsinki

2. Department of Chemistry

3. Faculty of Science

4. Finland

5. California State University

6. Long Beach

7. Department of Chemistry and Biochemistry

8. USA

9. Karlsruhe Institute of Technology (KIT)

10. Institute of Nanotechnology

11. 76344 Eggenstein-Leopoldshafen

12. Germany

Abstract

Absorption spectra of polycyclic aromatic hydrocarbons have been simulated by using a real-time generating function method that combines adiabatic electronic excitation energies with vibrational energies of the excited states.

Funder

Suomen Akatemia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04178H

Reference85 articles.

1. Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

2. Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

3. Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion

4. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

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