Abstract
A formal theory of rotationally inelastic scattering of 2Π diatomic molecules from surfaces is developed. The Λ-doublet degeneracy of the molecule gives rise to an effective molecule-surface potential which has an additional dependence, not present in Σ-state molecule-surface systems, on the angle of rotation about the diatomic axis. Close-coupled scattering equations are derived for pure Hund's case (a) and pure Hund's case (b) representations of the molecular electronic-rotational states. The coordinate-representation sudden approximation is then applied, yielding simplifying expressions for various intensities of scattering from the surface. Propensity rules for rotational transitions between the Λ-doublets and between the spin-orbit manifolds for both the low and high final total molecular angular momentum regimes are derived. Trends in recent experimental observations on these transitions for the NO/Ag(111) system are explained within the present theoretical framework.
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