Coulomb repulsion between the unevenly-bound bonding and nonbonding electron
pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice
under compression. Consistency between experimental observations, density
functional theory and molecular dynamics calculations confirmed that the
resultant force of the compression, the repulsion, and the recovery of
electron-pair dislocations differentiates ice from other materials in response
to pressure. The compression shortens and strengthens the longer-and-softer
intermolecular O:H lone-pair virtual-bond; the repulsion pushes the bonding
electron pair away from the H+/p and hence lengthens and weakens the
intramolecular H-O real-bond. The virtual-bond compression and the real-bond
elongation symmetrize the O:H-O as observed at ~60 GPa and result in the
abnormally low compressibility of ice. The virtual-bond stretching phonons (<
400 cm-1) are thus stiffened and the real-bond stretching phonons (> 3000 cm-1)
softened upon compression. The cohesive energy of the real-bond dominates and
its loss lowers the critical temperature for the VIII-VII phase transition. The
polarization of the lone electron pairs and the entrapment of the bonding
electron pairs by compression expand the band gap consequently. Findings should
form striking impact to understanding the physical anomalies of H2O.Comment: arXiv admin note: text overlap with arXiv:1110.007
