Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products. F + D2 to DF + D.
Research rept. Sep-Dec 72,
AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS
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A three-dimensional classical trajectory analysis is used to determine the reaction dynamics of the reaction F D2v,J to DFv,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
- Physical Chemistry