Abstract
The dissociative chemisorption of molecular hydrogen on graphite has been studied using a small cluster to represent the graphite surface. Calculations were carried out using the UHF and RHF (including configuration interaction) versions of the MINDO/3 program. Results show that geometry optimization is necessary and that the choice of the reaction coordinate is of major importance. Dissociative chemisorption is predicted and a potential barrier is found. Results are in agreement with the molecular beam experimental data in the literature.
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