@inproceedings{ec3c89be0dd14b528c42006fc39a18af,
title = "The kinetics and mechanism for the unimolecular decomposition of acetophenone: Ab initio mo and VTST/RRKM calculations",
abstract = "The kinetics and mechanism for the unimolecular dissociation of acetophenone have been studied at the G2M (RCC, MP2) level of theory and rate constant prediction with statistical theory (VTST/RRKM) calculations. Seven reaction channels are considered in this study and the growing string method developed by Quapp [J. Chem. Phys. 122, 174106 (2005)] is used to obtain the potential energy surface (PES) for each channel. Four primary decomposition channels of acetophenone have been found to produce C6H5CO + CH3 without a barrier with the formation enthalpy of 80.62 kcal/mol, C6H5 + CH3COwithout a barrier with the formation enthalpy of 95.92 kcal/mol, C6H6 + CH2CO with a barrier of 82.01 kcal/mol and C6H4CO + CH4 with a barrier of 84.71 kcal/mol. Based on the PES, we carried out VTST and RRKM calculations to predict the rate constants for these processes.",
author = "Ju, {S. P.} and Chen, {H. T.} and Ming-Chang Lin and Chang, {J. G.} and Weng, {M. H.}",
year = "2007",
month = oct,
day = "21",
language = "English",
series = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 {"}Chemical and Physical Processes in Combustion{"}",
publisher = "Combustion Institute",
pages = "503--509",
booktitle = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 {"}Chemical and Physical Processes in Combustion{"}",
note = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion ; Conference date: 21-10-2007 Through 24-10-2007",
}