Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study

Literature Information

Publication Date 2011-02-17
DOI 10.1039/C0CP01542C
Impact Factor 3.676
Authors

Hiroto Tachikawa, Takahiro Fukuzumi


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Abstract

The ionization dynamics of an aminopyridine dimer (AP)2 has been investigated by means of the direct ab initio molecular dynamics (MD) method. It was found that the reaction process was composed of three steps after the vertical ionization of (AP)2: dimer approach, proton transfer and energy relaxation. The timescales of these processes were 50–100, 10–20, and 200 fs, respectively. The timescale of the dimer approach was dependent on the initial separation between AP+ and AP. After the ionization, AP approached gradually the ionized AP+. The proton of AP+ was transferred to AP at the nearest intermolecular distance, while the potential energy was quickly dropped according to the proton transfer. The energy relaxation of the dimer cation was significantly faster than that of the monomer cation. The mechanism of ionization dynamics of (AP)2 was discussed on the basis of the theoretical results.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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