Abstract
Systematic molecular fragmentation of nonconducting crystals has been combined with modified Shepard interpolation to develop an automated procedure to study the dynamics of gas–surface reactions. Any level of molecular electronic structure theory can be used to construct the gas–surface potential energy surface. The new methodology has been applied to the interaction of hydrogen atoms with the hydrogen-terminated silicon (111) surface at normal incidence. Direct hydrogen abstraction, hydrogen atom exchange, hydrogen atom sorption, and inelastic scattering processes were all found to be significant.
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