Accession Number : AD0760797

Title :   Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products. F + D2 to DF + D.

Descriptive Note : Research rept. Sep-Dec 72,

Corporate Author : AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS

Personal Author(s) : Wilkins,Roger L.

Report Date : 28 FEB 1973

Pagination or Media Count : 34

Abstract : A three-dimensional classical trajectory analysis is used to determine the reaction dynamics of the reaction F + D2(v,J) to DF(v',J') + D on an assumed London-Erying-Polanyi-Sato (LEPS) potential energy surface. Monte Carlo procedures are used to start each collision trajectory. Data are presented of the temperature dependences of energy distributions of the reaction products and rate constants for formation of DF in specific vibrational and rotational states. By means of this calculation, it can be predicted that 74% of the mean fraction of available energy becomes vibrational energy in the newly formed DF molecule, 8% becomes rotational energy, and 18% becomes relative translational energy in the products. The probability is small that direct reaction between atomic fluorine and molecular deuterium will lead to formation of DF in the v' = 0 state. Theoretical results are compared with available experimental data. (Modified author abstract)

Descriptors :   (*DEUTERIUM, *FLUORINATION), ATOMS, REACTION KINETICS, MONTE CARLO METHOD, DEUTERIUM COMPOUNDS

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE