| Item type |
デフォルトアイテムタイプ_（フル）(1) |
| 公開日 |
2023-03-18 |
| タイトル |
|
|
タイトル |
Short-time Maximum Entropy Method Analysis of Molecular Dynamics Simulation: Unimolecular Decomposition of Formic Acid |
|
言語 |
en |
| 作成者 |
Takahashi, Osamu
Nomura, Tetsuo
Tabayashi, Kiyohiko
Yamasaki, Katsuyoshi
|
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
|
|
権利情報 |
Copyright (c) 2008 Elsevier B.V. |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Classical trajectory calculation |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Short-time Fourier transformation |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Maximum entropy method |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Spectrogram |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Formic acid |
| 主題 |
|
|
主題Scheme |
NDC |
|
主題 |
430 |
| 内容記述 |
|
|
内容記述 |
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. |
|
言語 |
en |
| 出版者 |
|
|
出版者 |
Elsevier Science BV |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 出版タイプ |
|
|
出版タイプ |
AO |
|
出版タイプResource |
http://purl.org/coar/version/c_b1a7d7d4d402bcce |
| 関連情報 |
|
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
10.1016/j.chemphys.2008.03.022 |
| 関連情報 |
|
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
http://dx.doi.org/10.1016/j.chemphys.2008.03.022 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0301-0104 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA00602111 |
| 開始ページ |
|
|
開始ページ |
7 |
| 書誌情報 |
Chemical Physics
Chemical Physics
巻 351,
号 1-3,
p. 7-12,
発行日 2008-07-03
|
| 旧ID |
25985 |
ChemPhys_351_7.pdf (7.7 MB)
