Dimerization of Water Molecules. Modeling of the Attractive Part of the Interparticle Potential in the Multipole Approximation

TL;DR

This paper models the water dimer using a multipole interaction potential up to quadrupole and octupole terms, providing detailed parameters and insights into hydrogen bonding by comparing with quantum and spectroscopic data.

Contribution

It introduces a detailed multipole potential model for water dimers extending previous approaches and offers new perspectives on hydrogen bond nature.

Findings

Accurate equilibrium parameters of water dimer obtained

Model results align well with spectroscopic data

Provides new insights into hydrogen bonding mechanisms

Abstract

The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, {\it etc}. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data.