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

研究成果: Article査読

14 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号6
ページ(範囲)11098-11103
ページ数6
ジャーナルJournal of Chemical Physics
121
22
DOI
出版ステータスPublished - 2004 12 8

ASJC Scopus subject areas

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

フィンガープリント 「Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH<sub>4</sub><sup>+</sup>(NH <sub>3</sub>)<sub>2</sub> and NH<sub>3</sub>」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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