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

Yusuke Yamauchi, Shiho Ozawa, Hiromi Nakai

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    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

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    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

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