THE INTERACTION BETWEEN WATER AND THE LIQUID-MERCURY SURFACE

The energy surface for the interaction between water and the close-pack Hg surface was computed at the relativistic core potential Hartree-Fock + second-order many-body perturbation theory level. The binding energies were found to be 13.1, 12.2, and 11.6 kcal/mol for the binding of a water molecule to the ontop, bridging, and hollow sites, respectively. The equilibrium surface-to-oxygen distances were found to be 5.33, 4.89, and 4.86 bohrs for the ontop, bridging, and hollow sites, respectively. The water molecule physisorbs with hydrogens pointing away from the surface. The mechanism of the physisorption bonding and physical explanation of the binding-site preference is also presented.