Theoretical studies of inelastic molecule-surface and resonant electron-atom and electron-molecule scattering

In part I, two problems in the inelastic scattering of molecules from nonvibrating surfaces are discussed. First, the close coupling (CC) method is used to study the orientational dependence of the transition probabilities for vibrationally and rotationally inelastic scattering of H2 and N2 from flat surfaces. The dependence of vibrational transition probabilities on the orientation of the molecule is strong but decreases as the energy increases. Second, a new approximation to the CC method for treating scattering of molecules from corrugated surfaces is discussed. The proposed local normal model of j/sub z/ conservation assumes that the component of the rotational angular momentum of the incident molecule which is parallel to the normal to the surface at the impact point is conserved during a collision. In part II, the use of the complex basis function method to study two shape resonances in electron scattering is discussed. The complex self-consistent-field (CSCF) method was used to obtain the position and width of the 2D shape resonance in electron-calcium scattering. Comparison with experimental results shows that the lifetime is influenced by correlation effects. The CSCF and complex configuration interaction (CCI) methods were used to obtain the complex potential energy function for nuclear motion for the 2Σ/sub u/+ resonance state of H2-