ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The reduced-equations-of-motion (REOM) model for gas–solid energy transfer in molecule–surface collisions [D. J. Diestler and M. E. Riley, J. Chem. Phys. 89, 4137 (1989)] is extended to include effects of nonzero surface temperature by combining the REOM damping theory with a stochastic partial velocity reset (PVR) algorithm [M. E. Riley, M. E. Coltrin, and D. J. Diestler, J. Chem. Phys. 88, 5934 (1988)]. The REOM/PVR procedure, which involves integration of the gas–molecule EOM above the frozen solid with stochastic resetting of the molecule's velocities, is tested by comparing results for NO+LiF(001) scattering with those of a previous stochastic-trajectory study of this system [R. R. Lucchese and J. C. Tully, J. Chem. Phys. 80, 3451 (1984)]. The REOM/PVR results reproduce the trends in the stochastic-trajectory results very well for translational and rotational energy transfer as a function of the various system parameters. However, it is found that the coupling of the vibrational mode, whose frequency is greater than that of the Debye frequency of the solid, is not treated accurately by the REOM theory, which is based on adiabatic approximation to the solid's response function.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459648
Permalink