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International Journal of Quantum Chemistry

Ab initio path integral simulation of AgOH(H2O)

Authors

  • Akihito Koizumi,

    1. Quantum Chemical Physics Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
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  • Kimichi Suzuki,

    1. Quantum Chemical Physics Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
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  • Motoyuki Shiga,

    1. Quantum Chemical Physics Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
    2. Japan and Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Agency (JAEA), Higashi-Ueno 6-9-3, Taito-ku, Tokyo 110-0015, Japan
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  • Masanori Tachikawa

    Corresponding author
    1. Quantum Chemical Physics Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
    • Quantum Chemical Physics Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
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Abstract

Ab initio path integral molecular dynamics simulation of MOH(H2O) (M = Cu, Ag, and Au) clusters has been performed to analyze how the hydrogen-bonded proton can be affected by the counter noble metal cation. The CuOH(H2O) cluster does not form hydrogen bonded structure even for the static equilibrium structures. Contrary to our previous article of hydrated alkali metal hydroxide clusters (Koizumi et al., J Chem Phys 2011, 134, 031101), proton transferred distribution was not observed because of the high potential barrier heights of MOH(H2O). © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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