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Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3

✍ Scribed by Truong, Thanh N.; Truhlar, Donald G.


Book ID
121705092
Publisher
American Institute of Physics
Year
1990
Tongue
English
Weight
823 KB
Volume
93
Category
Article
ISSN
0021-9606

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Rate coefficients for the reaction of OH
✍ Mohamad Akbar Ali; B. Rajakumar 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 325 KB 👁 1 views

## Abstract Rate coefficients for the reaction of the hydroxyl radical with CF~3~CH~2~CH~3~ (HFC‐263fb) were computed using __ab initio__ methods, viz. MP2, G3MP2, and G3B3 theories between 200 and 400 K. Structures of the reactants in the ground state (GS) and transition state (TS) were optimized