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Uncertainty quantification in the ab initio rate-coefficient calculation for the reaction

✍ Scribed by Prager, Jens; Najm, Habib N.; Zádor, Judit


Book ID
123068845
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
357 KB
Volume
34
Category
Article
ISSN
1540-7489

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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 rat