
doi: 10.1063/1.458345
A theory for calculating the surface chemical diffusion coefficient of adsorbates strongly bound to localized adsorption sites on a crystal surface is presented. The coefficient is expressed as the product of a transition state theory value that may be calculated by Monte Carlo methods and a dynamical correction factor that may be calculated by molecular dynamics. An algorithm for determining the dynamical correction factor is presented and its fluctuation properties evaluated.
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