Abstract
The generalized Langevin equation (GLE) formalism is used to study the dynamics of CO 2 desorption from a Pt(111) surface. Our trajectory calculations indicate a non-statistical channeling of the CO+O reaction exothermicity into the various internal energy modes of the desorbed CO 2. This conclusion is supported by: (1) three distinct vibrational temperatures of the desorbed CO 2 are realized; (2) the vibrational temperatures are dependent on the configuration of the activated complex. Quantitative agreement between the calculated and experimental angular distribution, translational and vibrational temperature is attained. The computer simulation suggests that the transition state is thermally hot and its geometry is bent.
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