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Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

Frankcombe, Terry J.; Collins, Michael A.; Zhang, Dong H.


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...[Show more]

CollectionsANU Research Publications
Date published: 2012-10-09
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4757149


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