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Computational Study of the HCCO + NO Reaction: ab Initio MO/vRRKM Calculations of the Total Rate Constant and Product Branching Ratios

✍ Scribed by Tokmakov, I. V.; Moskaleva, L. V.; Paschenko, D. V.; Lin, M. C.

Book ID
121081771
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
155 KB
Volume
107
Category
Article
ISSN
1089-5639

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Potential-energy surfaces for various channels of the reaction have HNO Ο© 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 Ο© cis-HONO anism. Based on TST calculations of the rat