Illustration of generalized charge distribution around each atomic site.
Proton transfer event accompanied by effective electron transfer from acceptor to donor oxygen site.
(a)–(f) Water-dimer potential energy scans. The water molecules are approached in different relative orientations and the model energy is matched with the corresponding ab initio energy. The ab initio calculations were performed at MP2/6-311(++)G (3df,2pd).
Model pair correlation function vs. experimental 116 for oxygen-oxygen, oxygen-hydrogen, and hydrogen-hydrogen pairs.
(a) The velocity auto-correlation function, used to calculate self-diffusion coefficient. (b) The shear-stress auto-correlation function, used to calculate viscosity.
Potential energy surface for proton transfer along the axis joining the two oxygen sites: (a) symmetric case, (b) electric field applied along the PT axis.
List of model parameter values.
Properties of liquid water models and experiments at ambient temperature: temperature T (K), density ρ (gm/cc), vaporization energy U vap (KJ/mol), pressure P (Kbar), self-diffusion coefficient for oxygen D O (×105 cm2/s), viscosity ν (cP), dipole moment μ (Debye), and relative dielectric constant ɛ. Blank entries indicate no results provided in original sources.
Model predicted activation energy vs. ab initio activation.
Article metrics loading...
Full text loading...