Missing short-range interactions in the hydrogen bond of compressed ice

Abstract

Combining the Lagrangian-Laplace mechanics and the known pressure dependence of the length-stiffness relaxation dynamics, we have determined the critical, yet often-overlooked, short-range interactions in the hydrogen bond of compressed ice. This approach has enabled determination of the force constant, cohesive energy, potential energy of the vdW and the covalent segment at each quasi-equilibrium state as well as their pressure dependence. Evidencing the essentiality of the inter-electron-pair Coulomb repulsion and the segmental strength disparity in determining the asymmetric H-bond relaxation dynamics and the anomalous properties of ice, results confirmed that compression shortens and stiffens the OH bond and meanwhile lengthens and softens the covalent bond.