TY - GEN
T1 - Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol
AU - Zhang, Peng
AU - Klippenstein, Stephen J.
AU - Law, Chung K.
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2011
Y1 - 2011
N2 - The decomposition kinetics of α-hydroxybutyl radicals of n-butanol was theoretically studied by using ab initio transition state theory based master equation analysis. Stationary points on the C4H9O potential energy surface were calculated at either the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level or the RQCISD(T)/CBS//CASPT2/aug-cc-pVDZ level. Rate coefficients were calculated over broad ranges of temperature (300-2500K) and pressure (1.3×10-3-102atm) with the transition state theory-based multiwell master equation approach. The "well merging" phenomenon was observed and analyzed for its influence on the pressure-dependent rate coefficients. Comparison between the theoretical results with available experimental data shows excellent agreement.
AB - The decomposition kinetics of α-hydroxybutyl radicals of n-butanol was theoretically studied by using ab initio transition state theory based master equation analysis. Stationary points on the C4H9O potential energy surface were calculated at either the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level or the RQCISD(T)/CBS//CASPT2/aug-cc-pVDZ level. Rate coefficients were calculated over broad ranges of temperature (300-2500K) and pressure (1.3×10-3-102atm) with the transition state theory-based multiwell master equation approach. The "well merging" phenomenon was observed and analyzed for its influence on the pressure-dependent rate coefficients. Comparison between the theoretical results with available experimental data shows excellent agreement.
UR - https://www.scopus.com/pages/publications/84904245164
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84904245164&origin=recordpage
M3 - RGC 32 - Refereed conference paper (with host publication)
SN - 9781622761258
T3 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
SP - 5
EP - 13
BT - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
PB - Combustion Institute
T2 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011
Y2 - 9 October 2011 through 12 October 2011
ER -