The associative desorption of H2 (ν,j) on a graphite(0001) surface via an Eley−Rideal mechanism has been
studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees
of freedom quantum mechanically. A newly developed potential energy surface based on plane-wave density
functional calculations was employed. In our 3D calculations we find less vibrational excitation for the product
H2 molecules than in calculations that used only two degrees of freedom. However, the product H2 molecules
are formed rotationally excited. This could have important implications for the chemistry of H2 in the interstellar
medium and the interpretation of astronomical data.
The associative desorption of HD (ν,j) and D 2 (ν,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically using a time-dependent wave packet method. We find that product molecules are formed rovibrationally excited and translationally hot. When comparing the different products to earlier calculations on the formation of H 2 on graphite(0001), we find significant isotope effects and possible resonant transitions during the reaction, which might have consequences for the possible detection of highly excited H 2 in dense intermolecular clouds.
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