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Reactive hydrogen–oxygen collisions in combustion and radiolysis
Author(s) -
Green A. E. S.,
Schippnick P. F.,
Rio D. E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240814
Subject(s) - radiolysis , hydrogen , excited state , combustion , chemistry , ab initio , elementary reaction , oxygen , reaction rate , photochemistry , chemical physics , atomic physics , radical , kinetics , physics , catalysis , biochemistry , organic chemistry , quantum mechanics
Reactive collisions between neutral molecules play important roles in combustion, radiological, and atmospheric physics. We utilize the current state of knowledge of hydrogen–oxygen reaction rates to infer the corresponding reaction cross sections. For these relatively simple reactions the time might be ready to undertake ab initio quantum‐mechanical calculations of such cross sections. In this case, it might be possible to apportion a reaction rate to reactions leading to various excited states. We illustrate the use of reaction rates for a hydrogen–oxygen system in a kinetic time simulation and a detailed steady‐state combustive flow‐field calculation.