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https://doi.org/10.1016/s0009-2614(97)00303-5
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Cite Journal: Chemical Physics Letters |  Publication Date: May 1, 1997 |
 Citations: 1 |
Affiliation: University of Manchester
The potential energy surface for the homolytic chemisorption of H 2 at the MgO (100) surface using both a cluster model employing a gaussian basis, and a periodic model employing a plane wave pseudopotential description, predicts a stepwise reaction path rather than a concerted one.
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