Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+
Chemical Physics Letters
The energetics of proton transfer between the N and O atoms of (H3NHOH2)+ are calculated via ab initio molecular orbital methods. A single-well potential is obtained at the equilibrium intermolecular separation Inclusion of electron correlation via the POL CI technique produces a less steep potential, reducing the energy barrier to proton transfer at greater NO distances.
Scheiner, Steve and Harding, Lawrence B., "Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+" (1981). Chemistry and Biochemistry Faculty Publications. Paper 576.