Short-time Fourier transform analysis of ab initio molecular dynamics simulation

Collision reaction between NH4 +(NH 3)2 and NH3

Yusuke Yamauchi, Hiromi Nakai, Yoshiki Okada

    Research output: Contribution to journal › Article

    13 Citations (Scopus)

    Abstract

    An analyzing technique of the ab initio molecular dynamics simulation is proposed with the use of short-time Fourier transform (ST-FT). The ST-FT analysis demonstrates the dynamical change of the vibrational states in the simulated system. Numerical assessments are preformed for the collision reaction of the ammonia cluster ion NH4 +(NH 3)2 with the ammonia monomer NH3. Spectrogram obtained by the ST-FT method, which corresponds to the time evolution of vibrational power spectra, clarifies the relationship between the vibrational states and the reaction channels such as nonreactive collision, substitution, and incorporation.

    Original languageEnglish
    Article number6
    Pages (from-to)11098-11103
    Number of pages6
    JournalJournal of Chemical Physics
    Volume121
    Issue number22
    DOIs
    Publication statusPublished - 2004 Dec 8

    Fingerprint

    Molecular dynamics
    Fourier transforms
    molecular dynamics
    Ammonia
    collisions
    Computer simulation
    vibrational states
    ammonia
    simulation
    Power spectrum
    spectrograms
    Substitution reactions
    Monomers
    Ions
    vibrational spectra
    power spectra
    monomers
    substitutes
    ions

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    Short-time Fourier transform analysis of ab initio molecular dynamics simulation : Collision reaction between NH4 +(NH 3)2 and NH3. / Yamauchi, Yusuke; Nakai, Hiromi; Okada, Yoshiki.

    In: Journal of Chemical Physics, Vol. 121, No. 22, 6, 08.12.2004, p. 11098-11103.

    Research output: Contribution to journal › Article

    Yamauchi, Y, Nakai, H & Okada, Y 2004, 'Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4 +(NH 3)2 and NH3', Journal of Chemical Physics, vol. 121, no. 22, 6, pp. 11098-11103. https://doi.org/10.1063/1.1814978
    Yamauchi Y, Nakai H, Okada Y. Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4 +(NH 3)2 and NH3. Journal of Chemical Physics. 2004 Dec 8;121(22):11098-11103. 6. https://doi.org/10.1063/1.1814978
    Yamauchi, Yusuke ; Nakai, Hiromi ; Okada, Yoshiki. / Short-time Fourier transform analysis of ab initio molecular dynamics simulation : Collision reaction between NH4 +(NH 3)2 and NH3. In: Journal of Chemical Physics. 2004 ; Vol. 121, No. 22. pp. 11098-11103.
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