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ID 17098
本文ファイル
著者
Itoh, Kuniharu
Saito, Ko
NDC
化学
抄録(英)
The competing reactions in the thermal unimolecular decomposition of acetic acid were examined theoretically. Calculations of the transition state structures, the activation energies, and the intrinsic reaction coordinates (IRC) for the two competing reaction paths were performed by using the molecular orbital and the density functional theory. The potential barrier heights were mostly the same for the two competing reaction paths, which were consistent with previous studies. An examination of the mode coupling between the IRC and vibrational modes predicted no significant difference in the rates for the corresponding paths in agreement with experimental results. This is different from the case of formic acid which was reported in our previous paper of this series. The unimolecular reaction rate seems to be controlled by the number of effective vibrational modes which couple strongly with the IRC before the reactant arrives at the transition state.
掲載誌名
Journal of Molecular Structure : THEOCHEM
584巻
開始ページ
249
終了ページ
256
出版年月日
2002-04
出版者
Elsevier
ISSN
0166-1280
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) 2002 Elsevier Ltd.
関連情報URL(IsVersionOf)
http://dx.doi.org/10.1016/S0166-1280(02)00030-1
部局名
理学研究科