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Ab initio MO and TST calculations for the rate constant of the HNO+NO2→HONO+NO reaction

✍ Scribed by A. M. Mebel; M. C. Lin; K. Morokuma

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
180 KB
Volume
30
Category
Article
ISSN
0538-8066

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✦ Synopsis

Potential-energy surfaces for various channels of the reaction have HNO ϩ NO 2 been studied at the G2M(RCC,MP2) level. The calculations show that direct hydrogen abstraction leading to the products should be the most significant reaction mech-NO ϩ cis-HONO anism. Based on TST calculations of the rate constant, this channel is predicted to have an activation energy of and an A factor of ca. at ambient

6-7 kcal/mol 10 cm molecule s temperature. Direct H-abstraction giving has a high barrier on PES and the NO ϩ trans-HONO formation of trans-HONO would rather occur by the addition/1,3-H shift mechanism via the HN(O)NO 2 intermediate or by the secondary isomerization of cis-HONO. The formation of can take place by direct hydrogen transfer with the barrier of ca. higher NO ϩ HNO 3 kcal/mol 2 than that for the channel. The formation of HNO 2 by oxygen abstraction is NO ϩ cis-HONO predicted to be the least significant reaction channel. The rate constant calculated in the temperature range for the lowest energy path producing gave 300-5000 K NO ϩ cis-HONO rise to Ϫ20 2.64 3 Ϫ1 Ϫ1 k ϭ 7.34 • 10 T exp(Ϫ2034/T) cm molecule s .

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