Ab initio calculations of the hydrogen bond

TL;DR

This paper uses ab initio simulations to analyze hydrogen bonds in water structures by calculating Compton profiles, providing insights into charge transfer and quantum interactions in ice and water clusters.

Contribution

It introduces a method to estimate charge transfer in hydrogen bonds from ab initio Compton profile calculations across different water systems.

Findings

Charge transfer estimates can be derived from Compton profiles.

Hydrogen bond characteristics vary across water dimer, cluster, and ice.

Quantum nature of hydrogen bonds is elucidated through simulation data.

Abstract

Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab-initio simulations to investigate the hydrogen bond in H$_2$O structures by calculating the Compton profile and related quantities in three different systems, namely the water dimer, a cluster containing 12 water molecules and the ice crystal. We show how to extract estimates of the charge transfer from the Compton profiles.