Abstract
Ab-initio molecular orbital calculations were performed in order to examine the mechanism of proton transfer in pairs of two H 2O molecules and in pairs of two C 20(OH) 2 molecules. We found that the energy barrier to the proton transfer from one oxygen atom to the other oxygen atom is governed by the distance between the two oxygen atoms. The zero-point vibrational energy (ZPVE) correction lowers and narrows this energy barrier, which leads to enhance the tunneling effect when the distance between the two oxygen atoms is around 2.6 Å.
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