
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 JulNov 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. Threedimensional classical trajectories of the collision dynamics of these exothermic reactions were calculated by means of the modified LondonEyringPolanyiSato (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 v1) for the vibrational deexcitation of HF by F atoms. The main mechanism for deexcitation of vibrationally excited HF and DF by F atoms is vibrationrotation 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