Monte Carlo Calculations of Reaction Rates H + HF(v) yielding H2(v') + F and H + HF(v) yielding HF(v') + H

摘要

A total of 10,000 three-dimenional classical trajectories on a semi-empirical potential energy surface were computed for collisions of H atoms with vibrationally excited HF, chemical effects provide an important mechanism for the efficient relaxation of HF in collision with H, and the deactivation rates are extremely fast. Both theory and experiment indicate that the rate of deactivation of vibrationally excited hydrogen fluoride is amost gas kinetic. Rate coefficients are provided for many reactions that have not been measured experimentally. (Author)