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ID 25985
file
creator
Nomura, Tetsuo
Tabayashi, Kiyohiko
subject
Classical trajectory calculation
Short-time Fourier transformation
Maximum entropy method
Spectrogram
Formic acid
NDC
Chemistry
abstract
We performed spectral analysis by using the maximum entropy method instead of the traditional Fourier transform technique to investigate the short-time behavior in molecular systems, such as the energy transfer between vibrational modes and chemical reactions. This procedure was applied to direct ab initio molecular dynamics calculations for the decomposition of formic acid. More reactive trajectories of dehydrolation than those of decarboxylation were obtained for Z-formic acid, which was consistent with the prediction of previous theoretical and experimental studies. Short-time maximum entropy method analyses were performed for typical reactive and nonreactive trajectories. Spectrograms of a reactive trajectory were obtained; these clearly showed the reactant, transient, and product regions, especially for the dehydrolation path.
journal title
Chemical Physics
volume
Volume 351
issue
Issue 1-3
start page
7
end page
12
date of issued
2008-07-03
publisher
Elsevier Science BV
issn
0301-0104
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2008 Elsevier B.V.
relation url
department
Graduate School of Science