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Ab initio S C F calculations were used to determine the potential-energy profile for the intramolecular proton exchange in a-methyl-P-hydroxyacrolein for various orientations of the methyl group. The proton transfer was found to occur only when the methyl group orientation causes the transfer profile to be symmetric. Thus rotation and transfer were seen to be strongly coupled, in agreement with experimental evidence. An analytical two-dimensional potential representing the coupled motion was fitted to the S C F energies obtained. From the eigenstates of the potential the splitting of the two nondegenerate A levels and that of the lowest degenerate E levels were calculated and found in reasonable agreement with those estimated from experimental data.

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