Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity.
A new formulation of modified Shepard interpolation of potential energy surface data for gas-surface reactions has been developed. The approach has been formulated for monoatomic or polyatomic adsorbates interacting with crystalline solid surfaces of any plane group symmetry. The interpolation obeys the two dimensional translational periodicity and plane group symmetry of the solid surface by construction. The interpolation remains continuous and smooth everywhere. The interpolation developed here is suitable for constructing potential energy surfaces by sampling classical trajectories using the Grow procedure. A model function has been used to demonstrate the method, showing the convergence of the classical gas-surface reaction probability.
Research School of Chemistry, Australian National University, ACT 0200, Australia. tjf@rsc.anu.edu.au
Terry J
TJ
Frankcombe
Michael A
MA
Collins
Dong H
DH
Zhang