Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals
نویسندگان
چکیده
Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H+HNO!H2 +NO is 0.5 kcal/mol. The reaction path of OH+HNO is: OH+HNO!HNO(OH)-complex!TS!NO(H2O)complex!H2O+NO with no energy barrier relative to OH+HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200–2500 K) and compared with available experimental kinetic data. 2004 Elsevier B.V. All rights reserved.
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