Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products F + H2 yields HF + H

摘要

A three-dimensional, classical trajectory calculation is made of the collision dynamics of the reaction F + H2(v,J) to HF(v',J') + H by means of the London-Eyring-Polanyi-Sato (LEPS) potential energy surface. Monte Carlo procedures are used to start each collision trajectory. A discussion is presented of the temperature dependence of the relative rates of formation of vibrationally excited hydrogen fluoride. By means of this calculation, it can be predicted that 71% of the mean fraction of available energy will become vibration in HF, 10.5% will become rotation in HF, and 18.5% will become translation in the product. Reaction rate constants are presented for reaction directly into specific vibrational and rotational states of the product HF molecule.