Abstract
The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of CH2OH, CH3O, and their cations. The resulting G2 adiabatic ionization potential for CH3O of 10.78 eV supports the new value of 10.726±0.008 eV reported by Ruscic and Berkowitz [J. Chem. Phys. 95, xxxx (1991)] from a photoionization study. A previous photoelectron result of 7.37±0.03 eV is probably an incorrect assignment. The G2 ionization potential for CH2OH is 7.45 eV, consistent with the experimental value of 7.55 eV. The calculated O–H and C–H bond dissociation energies of CH3OH are 105.0 and 96.2 kcal/mol, respectively. The results suggest that the D0(H–CH2OH) from kinetics measurements may be too low.
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