Unpredicted density dependence of hydrogen bonding in water found by neutron diffraction

Abstract

The oxygen-hydrogen pair correlation functions for water are determined at five density states along the T=573 K isotherm, using the hydrogen isotope substitution technique in a neutron-diffraction experiment. The results are sufficiently accurate to reveal significant discrepancies with computer simulations of water, which use the traditional site-site charge interactions to generate hydrogen bonds. They imply that these models of the interatomic potential overemphasize the strength of the hydrogen bonding interaction in water. © 1996 The American Physical Society.