Associative desorption of N2 from Ru(0Â 0Â 0Â 1): A computational study

The associative desorption of N2 from Ru(0 0 0 1) was studied using a six-dimensional classical trajectory method. The frozen surface and Born-Oppenheimer approximations were used. Our results show, in disagreement with experiment, high vibrational excitation of the desorbed molecules, suggesting the importance of non-adiabatic effects for this process.