Yet another look at the reaction CH3 + H + M = CH4 + M

✍ Scribed by David M. Golden

• Book ID: 102925981
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 732 KB
• Volume: 40
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.20322

✦ Synopsis

Abstract

Rate and equilibrium constant parameters for the title system have been evaluated. In general the format used by Baulch et al. (J Phys Chem Ref Data 2005, 34, 757) is compatible with the results. For Ar as the bath gas, the following parameters are suggested: k~0~ (cm^6^ molec^−2^ s^−1^) = 1.53 × 10^−23^ T^−2.17^ with F~c~ = 0.876 exp(−T/1801) + 0.124 exp(−T/33.1). k~∞~ = 3.5 × 10^−10^ cm^3^ molec^−1^ s^−1^ as suggested in Baulch et al. (2005). However, since master equation calculations based on a hindered‐Gorin transition state along with an exponential‐down energy transfer model (Golden et al., J Phys Chem 2003, 107, 11057–11057) have been carried out herein and compared with data, the results can be stored in lookup tables, avoiding errors introduced by universal expressions, or values can be computed on the fly using the parameters for the master equation calculation given in the paper. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 310–319, 2008