@inproceedings{38456381d81b4805ab0b0d8f21eea50b,
title = "Ab initio kinetics for the decomposition of α-Hydroxybutyl radicals of n-Butanol",
abstract = "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.",
author = "Peng Zhang and Klippenstein, \{Stephen J.\} and Law, \{Chung K.\}",
year = "2011",
language = "English (US)",
series = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011",
publisher = "Combustion Institute",
pages = "5--13",
booktitle = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011",
note = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2011 ; Conference date: 09-10-2011 Through 12-10-2011",
}