Mean force and potential of mean force of on MgO (001) calculated here using path-integral simulation with beads (diamonds), compared with the classical results of Paper I (circles). Units are Å and eV. Statistical error bars are smaller than the size of the points.
Computed results for the quantity (eV units) used to calculate the difference between path-integral free energies for numbers of beads and . Panels (a), (b), and (c) show results for the slab-molecule system, the free molecule, and the bare slab, respectively. Results for , 16, and 32 are shown by squares, circles, and diamonds. Statistical error bars are smaller than the size of the points.
Thermal average as function of and free energy change . Units are in meV.
Free energy of the water molecule (in meV) in the external potential at 100 K calculated using path integral simulations with different values of .
Article metrics loading...
Full text loading...