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

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 97, Issue: 9, Page: 6784-6791
1992
  • 32
    Citations
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  • 4
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Metrics Details

  • Citations
    32
    • Citation Indexes
      32
  • Captures
    4

Article Description

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 H 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 H (vjm) is examined. As a result of flat surface approximation, which conserves the rotation quantum number j=m, the exchange symmetry of H has an important consequence on the vibrations of the adsorbates. Specially if the rotational state of H 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). © 1992 American Institute of Physics.

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