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Vibrational and rotational effects in the dissociative adsorption of H2

In this short review, results are presented for theoretical studies concerning the dissociative adsorption of H2 on metal surfaces. The quantum wavepacket method has been employed for simulating the dynamics and this method is briefly discussed. It is shown that for a potential energy surface that is based upon ab initio calculations for the total energy, vibrational excitation of the molecule will increase the dissociation probability. By comparison, the dissociation probability of D2 is significantly lower. Placing energy in the rotational degree of freedom has the opposite effect. The reasons for this behaviour are discussed in terms of the vibrational-rotational coupling that occurs in the region near to the surface.