Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactions
- 15 May 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 21 (10), 4357-4367
- https://doi.org/10.1103/physrevb.21.4357
Abstract
A theory for describing molecule-solid surface interactions using correlated configuration-interaction (CI) wave functions for the surface region is described. Starting with a delocalized self-consistent-field wave function for the lattice, approximated as a cluster of atoms, a local surface region is defined by a unitary, localization transformation of the single-particle orbitals of the lattice wave function based on electron exchange maximization with the surface sites of interest. CI calculations on the resulting -electron subspace plus adsorbate permit an accurate description of bonding at the surface. Ab initio computational techniques for treating the many-electron problem and large clusters of metal atoms are described.
Keywords
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