Journal of Chemical Physics, Vol.103, No.6, 2186-2201, 1995
Scattering of H-2 by LiF(001) Studied Using a New Model Potential .1. Prediction of Large Differences in Diffraction of Cold Beams of Para-H-2, and Normal-H-2
The close-coupling wave packet (CCWP)method has been used for performing calculations on rotationally and diffractionally inelastic scattering of H-2 from LiF(001), using a model potential. The scattering from the initial j = 0, 1, and 2 states was investigated at normal incidence for a collision energy of 0.1 eV. If the quadrupole-ionic lattice interaction is included in the potential model, large probabilities (up to 0.3) are obtained for reorientational (m(j) changing) transitions in the scattering from the initial j = 1 and j = 2 states. This is in contrast with results of previous theoretical work which used model potentials not including the electrostatic interaction and found much smaller probabilities for Delta m(j) transitions. Inclusion of the quadrupole-ionic lattice interaction in the model also leads to the prediction of large differences between the diffraction of H-2 in its j = O rotational state and diffraction of j = 1 H-2. It should be possible to check this result by diffraction experiments employing cold beams of para-H-2 and normal-H-2. In addition, the calculations show large differences between the diffraction of "helicoptering" H-2 (j = 1 or 2, mj = j) and "cartwheeling" H, (j = 1 or 2, mj = O).
Keywords:MOLECULE-SURFACE SCATTERING;DEPENDENT QUANTUM DYNAMICS;RANGE INTERACTION COEFFICIENTS;WAVE PACKET APPROACH;REACTIVE SCATTERING;DISPERSION COEFFICIENTS;ROTATIONAL TRANSITIONS;DIATOMIC MOLECULE;ATOMS;HE