RESONANCE STABILIZATION OF CYCLE GROUPS OF HYDROGEN-BONDED WATER MOLECULES

摘要

A quantum-mechanical resonance effect can be associated with cyclic groups of hydrogen-bonded water molecules and, conceivably, might influence the structure of liquid water (M. Ageno, these PROCEEDINGS, 57, 567 (1967)). However, from the calculations presented here, this resonance stabilization appears to be too small (<0.1 kcal/mole) to over come the thermal motion of the water molecules and consequently cannot significantly influence the liquid water structure. The model developed here permits the estimation of an upper limit to the stabilization. The bridge protons are imagined to be simultaneously tunneling through the barriers of equivalent symmetric double-well potentials, and the resulting energy-level splittings are related to the resonance stabilization.