Hydrogen Bonding and the Interactions of Water Molecules

Abstract

A study of proposed explanations for the forces governing the interaction of hydrogen‐bonded molecules has been made by investigating various models for the intermolecular potential function for H2O. Implications of the models concerning the known properties of H2O have been examined. 1. After a survey of existing views and data on hydrogen bonding, the electrostatic model is chosen for further study. The criterion selected to winnow the proposed models is their ability to correlate second virial data and the energy of sublimation of ice. 2. The dipolar energy of ice is calculated after Ewald and Kornfeld. Although the dipole approximation fails to pass test No. 1, it is sufficient for interesting observations on some crystal properties of ice. 3. The consistency of the dipole model with Pauling's explanation of the entropy discrepancy is examined. 4. Point charge models are discussed and a multipole calculation made for the icestructure with the highest dipole‐dipole energy. 5. Calculations made suggest that a properly chosen point charge model may suffice for the correlation of gas and crystal data.