Effects of Correlation between Molecular Diffraction and Rotational Excitation on the Scattering Dynamics of H_2 from Cu(001) : Condensed Matter: Structure, etc.

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We perform quantum dynamics calculations that include all six degrees of freedom of a H_2 and investigate the effects of the correlation between the molecular diffraction and rotational excitation on the dynamics of H_2 scattered from Cu(001). Our calculation results show that when the H_2 undergoes diffraction on Cu(001) and assumes helicopter-like rotation, the rotationally inelastic diffraction (RID) probability (with the rotational quantum number j changing from j = 0 → 2, and the corresponding azimuthal quantum number m_j changing from |m_j| = 0 → 2) decreases with increasing incident energies. On the other hand, when the H_2 undergoes diffraction on Cu(001) and assumes cartwheel-like rotation, the rotationally inelastic diffraction (RID) (j = 0 → 2, m_j = 0 → 0) probability increases with increasing incident energies. Upon averaging over all possible orientations (averaging over all possible values of the azimuthal quantum number m_j, |m_j| = 0, 1, 2), the m_j-averaged RID probability shows qualitative features that depend on which type of H_2 rotation (helicopter-like or cartwheel-like) dominates at the particular incident energy range considered. Apart from differences due to isotope effects, the qualitative features of the m_j-averaged RID probability agree with recent experimental observations for the scattering of D_2 on Cu(001).
社団法人日本物理学会の論文
2000-12-15