Near-molecular Hartree-Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+

A total of nine molecular Hartree-Fock wavefunctions have been computed for CH3O− (I), CH3–OH (IIA–IId), and CH3–OH2+ (IIIa–IIId). The lowest energies obtained, in hartree atomic units, were: − 114.34285 (CH3O−), − 115.01162 (CH3OH), and − 115.32787 (CH3OH2+). The two proton affinity values for the successive protonations (CH3O−→ CH3OH→ CH3OH2+) were calculated to be − 419.4 and − 198.9 kcal/mole, respectively. For CH3–OH, the barriers to rotation and to in-plane inversion were computed to be 1.44 and 32.5 kcal/mole, respectively; CH3–OH2+ showed no barrier to either rotation or inversion. Some excitation energies, dipole moments, and charge distributions have also been computed.