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ID 17098
file
creator
Itoh, Kuniharu
Saito, Ko
NDC
Chemistry
abstract
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.
journal title
Journal of Molecular Structure : THEOCHEM
volume
Volume 584
start page
249
end page
256
date of issued
2002-04
publisher
Elsevier
issn
0166-1280
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) 2002 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/S0166-1280(02)00030-1
department
Graduate School of Science