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 journalArticle

14 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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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