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