Accession Number : AD0778424

Title :   Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products: Reactions of HF and DF with H- and D-Atoms.

Descriptive Note : Rept. for Jan-May 73,


Personal Author(s) : Wilkins,Roger L.

Report Date : 15 JAN 1974

Pagination or Media Count : 67

Abstract : Rate coefficients are calculated for the reactions of H- and D-atoms with vibrationally excited HF and DF molecules. Three-dimensional classical trajectories of the collision dynamics of these reactions have been calculated by means of the London-Eyring-Polanyi-Sato (LEPS) potential energy surface. The Monte Carlo procedure is used to start each collision trajectory. This report indicates that (1) chemical exchange provides an efficient mechanism for relaxing vibrationally excited HF and DF molecules by H- and D-atoms, (2) multiple-quantum transitions are important in the deactivation processes, and (3) both vibration-translation and vibration-rotation energy transfer contribute to vibrational relaxation of vibrationally excited HF and DF molecules by H- and D-atoms. Rate coefficients are provided for many reactions that have not been measured experimentally. (Modified author abstract)

Descriptors :   *Hydrogen fluoride, *Deuterium, *Energy transfer, Molecular vibration, Excitation, Reaction kinetics, Deuterium compounds, Monte Carlo method, Relaxation, Rates, Cross sections, Particle collisions, Computations

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE