Accession Number : AD0758753

Title :   Monte Carlo Calculations of Reaction Rates F+HF(v) yields HF(v)+F and F+DF(v) yields DF(v)+F.

Descriptive Note : Rept. for Jul-Nov 72,

Corporate Author : AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS

Personal Author(s) : Wilkins,Roger L.

Report Date : 04 APR 1973

Pagination or Media Count : 29

Abstract : Rate constants have been calculated for vibrational relaxation of HF(v) and DF(v) 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 k(v 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)

Descriptors :   (*FLUORIDES, EXCITATION), MONTE CARLO METHOD, REACTION KINETICS, MOLECULAR ENERGY LEVELS, VIBRATION, RELAXATION TIME, FLUORINE, HYDROGEN COMPOUNDS, DEUTERIUM COMPOUNDS

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE