DENSITY-FUNCTIONAL STUDY OF SYMMETRICAL PROTON TRANSFERS

Proton transfers are important in many organic and biological systems. As a first step towards examining such reactions in condensed phases we evaluate here the ability of density functional theory (DFT) to model symmetric proton transfers. The DFT results are calculated using the local density approximation, as well as with the incorporation of nonlocal (NL) corrections to the exchange and correlation Through a comparison of the results we find that NL corrections are necessary to obtain accurate representations for reactions involving proton transfer. Hartree-Fock (HF) and post-HF calculations are also reported for the same systems using identical basis sets in order to evaluate the correlation between HF results and those of DFT.