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Gas Phase Reactions of HONO with NO 2 , O 3 , and HCl: Ab Initio and TST Study

✍ Scribed by Lu, Xin; Park, J.; Lin, M. C.


Book ID
127273235
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
150 KB
Volume
104
Category
Article
ISSN
1089-5639

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Ab initio MO and TST calculations for th
✍ A. M. Mebel; M. C. Lin; K. Morokuma πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 180 KB πŸ‘ 2 views

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