Absolute Rates of the Reactions H2(+)F and F2(+)H.
Rept. for Oct 70-Jan 71,
AEROSPACE CORP EL SEGUNDO CALIF LAB OPERATIONS
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Absolute reaction rate theory has been used to calculate the rate constants for the exchange reactions H2 F HF H and F2 H HF F. Three-atom potential energy surfaces for collinear motion have been determined for these two reactions by using the London-Eyring-Polany-Sato technique for construction of such surfaces. Three-dimensional plots are presented of the potential energy surfaces, gradient of the potential energy surfaces, and reciprocal of the potential energy surfaces. The results are extremely useful in providing a simple and rapid method for locating the reaction path, relative minimum and maximum points, and saddle points in the potential energy surface. The rate constants and their variation with temperature were found. The resulting expressions are in very good agreement with available experimental data. Author
- Physical Chemistry