Monte Carlo Calculations of Reaction Rates and Energy Distribution Among Reaction Products H + F2 to HF + F and D + F1 to DF + F,
Abstract
A three-dimensional classical trajectory calculation is made of the collision dynamics of the exothermic reactions H + F2(v, J) to HF(v',J') + F and D + F2(v,J) to DF(v',J) + F by means of a modified London-Eyring-Polanyi-Sato (LEPS) potential energy surface. Trajectory calculations are used to establish the anti-Morse interaction potentials for the first repulsive states of HF and F2. Reaction rate constants are presented for reaction directly into specific vibrational states of HF and DF. The initial product vibrational energy distribution of hydrogen fluoride is discussed. (Modified author abstract)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 03, 1973
- Accession Number
- AD0771769
Entities
People
- Roger L. Wilkins
Organizations
- The Aerospace Corporation