Monte Carlo Calculations of Reaction Rates and Energy Distribution among Reaction Products F+HD yields HF+D and F+HD yields DF+H.
Abstract
Rate constants are calculated for the exothermic reactions F + HD (v, J) to HF(v', J') + D and F + HD(v, J) to DF(v', J') + H by analyzing the results of three-dimensional classical trajectories on an assumed London-Eyring-Polanyi-Sato (LEPS) potential energy surface. The Monte Carlo method is used to start each collision trajectory. Data are presented for the temperature dependences of (1) the overall rate constants, (2) the rate constants for the formation of HF and DF in specified vibrational, states, and (3) the distribution of vibrational, rotational, and translational energies in the products of exothermic reactions. The relative rate constants at room temperature for the formation of HF and DF in specific vibrational states are given. The very efficient conversion of reaction energy into product vibrational energy was due to the repulsive energy released and the heavy attacking atom. (Author Modified Abstract)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 30, 1973
- Accession Number
- AD0758759
Entities
People
- Roger L. Wilkins
Organizations
- The Aerospace Corporation