Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Yusuke Yamauchi, Shiho Ozawa, Hiromi Nakai

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    Relaxation processes of the energy-rich protonated water dimer H +(H2O)2 were investigated by the ab initio molecular dynamics (AIMD) method. At first, the energy-rich H+(H 2O)2 was reproduced by simulating a collision reaction between the protonated water monomer H3O+ and H 2O. Next it was collided with N2 in order to observe the effects of intramolecular vibration redistribution and intermolecular energy transfer. Forty-eight AIMD simulations of the collision of H-(H 2O)2 with N2 were performed by changing the initial orientation and the time interval between two collisions. It was revealed that the amount of energy transferred from H+(H 2O)2 to N2 decreased the longer the time interval. The relationship between the intermolecular energy transfer and the vibrational states was examined with the use of an energy-transfer spectrogram (ETS), which is an analysis technique combining energy density analysis and short-time Fourier transform. The ETS demonstrates a characteristic vibrational mode for the energy transfer, which corresponds to the stretching of the hydrogen bond between H+(H2O)2 and N 2 in an active complex.

    Original languageEnglish
    Pages (from-to)2062-2066
    Number of pages5
    JournalJournal of Physical Chemistry A
    Volume111
    Issue number11
    DOIs
    Publication statusPublished - 2007 Mar 22

    Fingerprint

    Relaxation processes
    Dimers
    Energy transfer
    Molecular dynamics
    energy transfer
    dimers
    molecular dynamics
    Water
    Computer simulation
    spectrograms
    water
    simulation
    collisions
    energy
    intervals
    vibrational states
    Stretching
    vibration mode
    Fourier transforms
    Hydrogen bonds

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer. / Yamauchi, Yusuke; Ozawa, Shiho; Nakai, Hiromi.

    In: Journal of Physical Chemistry A, Vol. 111, No. 11, 22.03.2007, p. 2062-2066.

    Research output: Contribution to journalArticle

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    N2 - Relaxation processes of the energy-rich protonated water dimer H +(H2O)2 were investigated by the ab initio molecular dynamics (AIMD) method. At first, the energy-rich H+(H 2O)2 was reproduced by simulating a collision reaction between the protonated water monomer H3O+ and H 2O. Next it was collided with N2 in order to observe the effects of intramolecular vibration redistribution and intermolecular energy transfer. Forty-eight AIMD simulations of the collision of H-(H 2O)2 with N2 were performed by changing the initial orientation and the time interval between two collisions. It was revealed that the amount of energy transferred from H+(H 2O)2 to N2 decreased the longer the time interval. The relationship between the intermolecular energy transfer and the vibrational states was examined with the use of an energy-transfer spectrogram (ETS), which is an analysis technique combining energy density analysis and short-time Fourier transform. The ETS demonstrates a characteristic vibrational mode for the energy transfer, which corresponds to the stretching of the hydrogen bond between H+(H2O)2 and N 2 in an active complex.

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