Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between NH+4 (NH3)2 and NH3.
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 NH+(4) (NH3)(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.
Yamauchi
Yusuke
Y
Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan.
Nakai
Hiromi
H
Okada
Yoshiki
Y