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Issue 34, 2011
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Ionization potentials of adenine along the internal conversion pathways

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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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Publication details

The article was received on 28 Apr 2011, accepted on 01 Jul 2011 and first published on 29 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP21350D
Citation: 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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