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ID 25985
本文ファイル
著者
Takahashi, Osamu サステナブル・ディベロップメント実践研究センター 広大研究者総覧
Nomura, Tetsuo
Tabayashi, Kiyohiko
キーワード
Classical trajectory calculation
Short-time Fourier transformation
Maximum entropy method
Spectrogram
Formic acid
NDC
化学
抄録(英)
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.
掲載誌名
Chemical Physics
351巻
1-3号
開始ページ
7
終了ページ
12
出版年月日
2008-07-03
出版者
Elsevier Science BV
ISSN
0301-0104
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
author
権利情報
Copyright (c) 2008 Elsevier B.V.
関連情報URL
部局名
理学研究科