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Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics

Authors

  • Srinivasan S. Iyengar

    Corresponding author
    1. Department of Chemistry, Indiana University, 800 E. Kirkwood Ave, Bloomington, IN 47405
    2. Department of Physics, Indiana University, 800 E. Kirkwood Ave, Bloomington, IN 47405
    • Department of Chemistry, Indiana University, 800 E. Kirkwood Ave, Bloomington, IN 47405
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Abstract

The recently developed quantum wavepacket ab initio molecular dynamics method is discussed. The approach combines quantum wavepacket dynamics with ab initio molecular dynamics and is useful in studying problems where nuclear quantum effects play an important role. Computational bottlenecks and associated solutions are outlined. Chemical applications dealing with vibrational properties in hydrogen-bonded clusters are discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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