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

Stephen J. Klippenstein | Zendy

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

Author(s) -

Stephen J. Klippenstein

Publication year - 2003

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/808746

Subject(s) - transition state theory , ketene , kinetics , chemical kinetics , thermodynamics , chemistry , ab initio , dissociation (chemistry) , computational chemistry , combustion , transition state , chemical reaction kinetics , reaction coordinate , master equation , reaction rate constant , quantum , physics , quantum mechanics , organic chemistry , catalysis

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

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