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 language | English |
|---|---|
| Article number | 6 |
| Pages (from-to) | 11098-11103 |
| Number of pages | 6 |
| Journal | Journal of Chemical Physics |
| Volume | 121 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 2004 Dec 8 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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, 121(22), 11098-11103. [6]. https://doi.org/10.1063/1.1814978