Ionization potentials of adenine along the internal conversion pathways

Literature Information

Publication Date 2011-07-29
DOI 10.1039/C1CP21350D
Impact Factor 3.676
Authors

Mario Barbatti, Susanne Ullrich


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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