What kind of potential does a H-bond proton feel? An electrostatic study

Abstract A study was made by electrostatic molecular potentials from CNDO/2 wavefunctions of the potential curves in the hydrogen bonding region of (H 2 O) 2 and (OH) p2− 2 simulating the proton transfer in (H 5 O 2 ) + and (H 3 O 2 ) − respectively. A picture of the bridge potential could also be obtained from simple superposition of the potentials of the partner systems. The double potential well was found to vanish at on O…O distance of 2.4 A A