Theoretical modeling of the kinetics of barrierless reactions. Final report: DE-FG02-98ER14902

Klippenstein, Stephen J.

Chemistry Department, Case Western Reserve University, Cleveland, OH (United States)

关键词: Research Programs;    Propylene;    Combustion;    Dissociation;    Oxygen;   

DOI  :  10.2172/808746
RP-ID  :  DOE/ER/14902-1
RP-ID  :  FG02-98ER14902
RP-ID  :  808746

美国|英语

来源: UNT Digital Library

【 摘 要 】

Recent progress is reported on a research program aimed at developing and applying sophisticated transition state theory-based models for the kinetics of barrierless reactions of importance in combustion. Various applications involving the coupling of the variable reaction coordinate (VRC) transition state theory (TST) methodology with ab initio quantum chemical evaluations and/or master equation simulations were provided. Reactions studied included the C{sub 3}H{sub 3} + H and C{sub 3}H{sub 5} + H addition reactions, C{sub 2}H{sub 3} + C{sub 2}H{sub 2} and C{sub 2}H{sub 5} + O{sub 2} reactions, and the unimolecular dissociation of ketene.