Ab initio Studies of ClOx Reactions: Prediction of the Rate Constants of ClO+NO2 for the Forward and Reverse Processes
β Scribed by R. S. Zhu; M. C. Lin
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 156 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
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π SIMILAR VOLUMES
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
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The rate constant for the NH 3 Ο© NO 2 L NH 2 Ο© HONO reaction (1) has been kinetically modeled by using the photometrically measured NO 2 decay rates available in the literature. The rates of NO 2 decay were found to be strongly dependent on reaction (1) and, to a significant extent, on the secondary
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