Reaction Kinetics of CO + HO 2 → Products: Ab Initio Transition State Theory Study with Master Equation Modeling †

Kinetic parameters for the reaction of h

Kinetic parameters for the reaction of hydroxyl radical with CH3OCH2F (HFE-161) in the temperature range of 200–400 K: Transition state theory and Ab initio calculations

✍ Veerabhadrarao Kaliginedi; Mohamad Akbar Ali; B. Rajakumar 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 580 KB

## Abstract Rate coefficients for the reaction of the hydroxyl radical with CH~3~OCH~2~F (HFE‐161) were computed using transition state theory coupled with ab initio methods, viz., MP2, G3MP2, and G3B3 theories in the temperature range of 200–400 K. Structures of the reactants and transition states