Issue 34, 2011
From the journal:

Physical Chemistry Chemical Physics

Ionization potentials of adenine along the internal conversion pathways

Mario Barbatti*a  and  Susanne Ullrichb  

* Corresponding authors

a Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany
E-mail: barbatti@kofo.mpg.de

b Department of Physics and Astronomy, University of Georgia, Athens, Georgia 30602, USA

Abstract

Ionization potentials of adenine in the vertical spectrum and along the main internal conversion pathways are computed with several high-level methods and an assessment of the quality of these calculations is provided. A long-standing divergence between experimental and theoretical results, concerning the assignment of the surface on which adenine relaxes, is reviewed based on these calculations. Ionization energy variations up to 4.5 eV between the Franck–Condon region and the conical intersections were found, with general implications for pump–probe experiments with organic molecules. The ionization potentials computed along the reaction pathways can be used as a general guide for aiding the setup and analysis of further experiments with adenine and other heterocycles.

Graphical abstract: Ionization potentials of adenine along the internal conversion pathways

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Article information

DOI
https://doi.org/10.1039/C1CP21350D
Article type
Paper
Submitted
28 Apr 2011
Accepted
01 Jul 2011
First published
29 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 15492-15500

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Ionization potentials of adenine along the internal conversion pathways

M. Barbatti and S. Ullrich, Phys. Chem. Chem. Phys., 2011, 13, 15492 DOI: 10.1039/C1CP21350D

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