Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule�surface reaction: H 2 + Pt(111)

Abstract

The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.