NEW THEORETICAL VALUE OF THE ENTHALPY OF FORMATION OF THE CH2OH RADICAL

We have estimated theoretically the enthalpy of formation of the CH2OH radical by using as working chemical reactions CH2OH + H-2 --> CH3 + H2O and CH2OH + CH4 --> CH3OH + CH3. We have found that accurate results can be reached when theoretical methods use large basis sets and elaborate correlated wave functions. The value obtained, DELTAH(f,298K) = - 15.6 +/- 1.5 kJ.mol-1, is in excellent agreement with the recent experimental value found by Ruscic and Berkowitz.3