Gas/surface complex coordinate scattering theory: HD/Ag(111), HD/Pt(111) rotationally inelastic transition intensities

摘要

The method developed by Engdahlndash;Moiseyevndash;Maniv lsqb;J. Chem. Phys.94, 1636 (1991)rsqb; for computing the scattering intensities of atomic beams from periodically corrugated solid surface is presented in more general form for scattering of molecules from solid surfaces. The method is numerically exact. By complex scaling of the Hamiltonian the full Green operator is calculated, using techniques that were originally developed for bound states. There is no need to impose specific boundary conditions on the scattering states. The method is used to calculate the rotationally inelastic transition intensities vs normal incident beam energy for HD scattering from Ag(111) and Pt(111) surfaces. Our results are in a very good agreement with theoretical scattering transition probabilities previously obtained by Whaley and Light and by Schinke.