Author/Authors :
Me?iarov?، نويسنده , , Katar?na and ?ulka، نويسنده , , Martin and Canneaux، نويسنده , , Sébastien and Louis، نويسنده , , Florent and ?ernu??k، نويسنده , , Ivan، نويسنده ,
Abstract :
Thermodynamic and kinetic parameters for the reaction HI + CH3 = I + CH4 are calculated using high-level ab initio molecular orbital methods. Activation enthalpies at 0 K for the forward (0.33 kJ mol−1) and reverse (137.29 kJ mol−1) reactions are reported for the first time. Calculated reaction enthalpy ΔrH0K (−136.96 kJ mol−1) is in perfect agreement with its literature counterpart. Canonical transition state theory with an asymmetrical Eckart tunneling correction is used to predict the rate constants as a function of temperature (250–2500 K).
