On analytic potential functions for reactions on metal surfaces: The case of H2→2H on the liquid mercury surface
- 1 January 1993
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (1) , 627-633
- https://doi.org/10.1063/1.464605
Abstract
The energy surface for the interaction between atomic hydrogen and the close packed Hg surface was computed at the relativistic effective core potential (RECP) Hartree–Fock+correlation (second order perturbation theory‐MBPT2) level of theory and fitted to two modified forms of the Morse potential, which are designed to describe interactions between adsorbates and surfaces. The ab initio dissociation potential for H2 on the close packed Hg surface was computed and fit to an energy expression of the bond order conservation‐Morse potential (BOC‐MP) type. The BOC‐MP‐type energy expression was found to give an excellent representation of this surface molecular dissociation potential. The bond order conservation constraint introduces into the energy expression 2, 3, and 4 body terms that describe bond order correlation during the reaction.Keywords
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