THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Wendell Forst, Laboratoire de Physicochimie Théorique, URA 503, Université de Bordeaux I, 33405 Talence Cedex, France

This is an interactive program which represents an implementation of a simple RRKM scheme for the calculation of pressure falloff in unimolecular or recombination reactions. The only input required are molecular parameters of reactant and products, plus the enthalpy of reaction +H and (for recombinations) the equilibrium constant. The routine offers several options for the construction of a simple transition state, loose or tight, and does numerous checks for consistency of the information entered. In the process, transition-state parameters may be corrected or modified in response to several prompts. If the transition state is deemed to be satisfactory the program proceeds to calculate the microcanonical and canonical (thermal) rate constants, the fall-off of rate constant and activation energy, as well as the slope and curvature of the log(rate) vs log(pressure) plot. The results can be displayed graphically, together with available experimental data, and conserved in a file.

NOTE:You must have one of the following compilers to make use of this system: APL*PLUS/PC for IBM PCs APL*PLUS/II for 80386- and 80486-based machines

Lines of Code: 500 VGA Graphics/Epson Printer/DOS 3.0 or later