TY - JOUR
T1 - Short-time Fourier transform analysis of ab initio molecular dynamics simulation
T2 - Collision reaction between NH4+(NH 3)2 and NH3
AU - Yamauchi, Yusuke
AU - Nakai, Hiromi
AU - Okada, Yoshiki
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2004/12/8
Y1 - 2004/12/8
N2 - 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.
AB - 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.
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U2 - 10.1063/1.1814978
DO - 10.1063/1.1814978
M3 - Article
C2 - 15634062
AN - SCOPUS:11144343821
VL - 121
SP - 11098
EP - 11103
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
M1 - 6
ER -