Reversible work transition state theory: application to dissociative adsorption of hydrogen

Surface Science - Tập 324 Số 2-3 - Trang 305-337 - 1995
Gregory Mills1, Hannes Jónsson1, Gregory K. Schenter2
1Department of Chemistry, BG-10 University of Washington, Seattle, WA 98195 USA
2Molecular Science Research Center, Pacific Northwest Laboratory, Richland, WA 99352, USA

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The analogous figure in Ref. [9] is different because the potential energy curve shown there is for a frozen substrate and does not correspond to the MEP. Also, there are slight differences in the interaction potential and the coupling to the thermal bath between the present calculations and Ref. [9] leading to small differences in the calculated results.