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Summary: Assessing the impact of accuracy of ab initio calculations
in describing chemically activated systems
I. P. Androulakis1,
, T.A. Barckholtz2
, J.W. Bozzelli3
1
Chemical & Biochemical Engineering Department, Rutgers University, Piscataway, NJ 08854
2
Corporate Strategic Research, ExxonMobil Research and Engineering Company, Annandale, NJ 08801
3
Chemistry Department, New Jersey Institute of Technology, Newark, NJ 071
Author to whom correspondence should be addressed: E-mail: yannis@rci.rutgers.edu
Abstract. Chemically activated systems play an
important role in combustion and atmospheric chemistry.
The overall reaction paths exhibit complex pressure and
temperature dependence because each intermediate
involves a coupled system of competing multi-step
isomerization, deactivation and dissociation paths. A
number of estimation techniques exist for deriving the
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