Relaxation of energetic S(~1D) atoms in Xe gas: Comparison of ab initio calculations with experimental data

摘要

In this paper, we report our investigation of the translational energy relaxation of fast S(~1D) atoms in a Xe thermal bath. The interaction potential of Xe-S was constructed using ab initio methods. Total and differential cross sections were then calculated. The latter have been incorporated into the construction of the kernel of the Boltzmann equation describing the energy relaxation process. The solution of the Boltzmann equation was obtained and results were compared with those reported in experiments G. Nan, and P. L. Houston, J. Chem. Phys. 97, 7865 (1992)10.1063/1.463461. Good agreement with the measured time-dependent relative velocity of fast S(~1D) atoms was obtained except at long relaxation times. The discrepancy may be due to the error accumulation caused by the use of hard sphere approximation and the Monte Carlo analysis of the experimental data. Our accurate description of the energy relaxation process led to an increase in the number of collisions required to achieve equilibrium by an order of magnitude compared to the number given by the hard-sphere approximation.