Monte Carlo Calculations of Reaction Rates F+HF(v) yields HF(v)+F and F+DF(v) yields DF(v)+F.
Rept. for Jul-Nov 72,
AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS
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Rate constants have been calculated for vibrational relaxation of HFv and DFv by F atoms with v 1, 2, 3, and 6. Three-dimensional classical trajectories of the collision dynamics of these exothermic reactions were calculated by means of the modified London-Eyring-Polanyi-Sato LEPS potential energy surface used in a previous paper to calculate rate constants for the reactions between H atoms and F2 and D atoms and F2. The Monte Carlo procedure is used to start each collision trajectory. Two different methods are used to calculate the rate constants kv to v-1 for the vibrational de-excitation of HF by F atoms. The main mechanism for de-excitation of vibrationally excited HF and DF by F atoms is vibration-rotation energy transfer. Rate constants are provided for many reactions that have not been measured experimentally. Author
- Atomic and Molecular Physics and Spectroscopy