On the dynamics of the associative desorption of H2

摘要: The dynamics of activated associative desorption is discussed with particular reference to the system H2–Cu and partitioning energy released among various product degrees freedom. It argued that a simple theory based on transition‐state concepts should hold for this because potential surface (PES) divides naturally into reactant regions, separated by ‘‘seam’’ or ‘‘ridge’’ at which it reasonable assume thermal distribution desorbing trajectories. Using PES constructed in accordance available electronic structure calculations we consider angular distributions translational, vibrational, rotational molecules. shown that, whereas reflects temperature, vibrational markedly enhanced energetically low‐lying regions ridge correspond an H–H bond distance distended as compared gas‐phase equilibrium separation. enhancement found be strong function temperature. translational energy, however, only very weakly dependent These results are connection data.