Nature of Hydrogen Bond in Water

TL;DR

This paper investigates the physical nature of hydrogen bonds in water by analyzing the H-bond potential as a component of water molecule interactions, highlighting its relatively small contribution to the total potential.

Contribution

It introduces a method to isolate the hydrogen bond potential as a difference from generalized interaction potentials, providing insight into its physical nature.

Findings

H-bond potential contributes 10-15% to total interaction energy.

The study clarifies the physical role of hydrogen bonds in water.

A new approach to decompose interaction potentials is proposed.

Abstract

The work is devoted to the investigation of physical nature of H-bond. The H-bond potential $\Phi_{H} (r,\Omega)$ is studied as an irreducible part of the interaction energy of water molecules. It is defined as a difference between generalized Stillinger-David potential and the sum of dispersive and multipole interaction potentials. Relative contribution of $\Phi_{H} (r,\Omega)$ to intermolecular potential does not exceed (10\div15)%.