An algebraic variational approach to dissociative adsorption of a diatomic molecule on a smooth metal surface

Sheng, Jia; Zhang, John Z. H.
November 1992
Journal of Chemical Physics;11/1/1992, Vol. 97 Issue 9, p6784
Academic Journal
A general theoretical treatment employing a time-independent algebraic variational method (S-matrix Kohn variational method) for dissociative adsorption of a diatomic molecule on a smooth metal surface is presented. The time-independent scattering treatment using the S-matrix Kohn variational method naturally enables one to obtain accurate state-to-state reaction probabilities for dissociative adsorption of molecules on surfaces. In this paper, the S-matrix Kohn variational method is adapted to the 3D dissociative adsorption of H2 on Ni(100) surface treated as a flat surface, and the state-to-state transition probabilities are obtained. The dependence of the dissociation probabilities on the initial rovibrational state of H2(vjm) is examined. As a result of flat surface approximation, which conserves the rotation quantum number jz=m, the exchange symmetry of H2 has an important consequence on the vibrations of the adsorbates. Specially if the rotational state of H2 satisfies the condition j+m=odd, the vibrational quantum number of two adsorbed hydrogen atoms must be different. The orientational effect of rotation is such that the in-plane rotation (m=j) is more favorable for molecular dissociation on surface than the out-of-plane rotation (m=0).


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