Quasiclassical studies of rigid rotorndash;solid surface diffraction scattering

摘要

The quasiclassical trajectory method, previously applied to atomndash;solid elastic diffraction scattering lsqb;C. J. Ray and J. M. Bowman, J. Chem. Phys. 63, 5231 (1975)rsqb; is extended to the study of rigid rotorndash;solid diffraction scattering. The extension of the method allows for the study of rotational inelastic events without recourse to phonon interactions. The results for a 104 meV H2(j=0) beam and 52 meV D2(j=0) beam scattered from the (001) face of LiF are compared with the recent quantal calculations of Wolken lsqb;J. Chem. Phys. 59, 1159 (1973)rsqb;. The dependence of the D2(j=0) scattering on initial beam orientation is also presented and compared with the recent experimental results of Rowe and Ehrlich lsqb;J. Chem. Phys. 63, 4648 (1976)rsqb; for the D2+MgO(001) system.