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QCMP022. GEAR ITERATOR: Fitting Experimental Data
with Gear Algorithm Integration of Chemical
Kinetics Equations
by F. J. Wiegert and R. J. McKinney, Central
Research & Development Department, E. I. du
Pont de Nemours & Co., Experimental Station
328, Wilmington, Delaware 19898
Chemical kinetics theory is generally expressed in differential form, while experimental observations are integrals. This package of programs may be used to integrate differential equations related to a chemical kinetics model (input as chemical equations) and to find the optimum rate constants to fit experimental data within the scope of the model. There are four programs in the package: PRGEAR, GEAR, GIT, and RECTRI. PRGEAR is used to set up the kinetic model in chemical terms.GEAR1 does a simple numerical integration, the output of which is the concentration of the species versus time. GIT (the Gear Iterator) compares numerical integration output with experimental data and optimizes rate constants within the scope of the model. RECTRI converts XYZ coordinates to triangular coordinates. The executable code provided was compiled with Microsoft FORTRAN v. 3.31 and will run on an IBM-PC (or other DOS compatibles) equipped with at least 360Kb memory (for GIT; 256Kb for others). Though not necessary, the presence of a numeric coprocessor (8087 or 80287) will reduce computation time 4-5 fold and is highly recommended. Results may be plotted on the screen of PC's containing CGA or EGA graphics cards or on a dot matrix printer. 1 Adapted from HAVCHM by R. N. Stabler and J. Chesnick, International Journal of Chemical Kinetics, X: 461 - 469 (1978). FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 7058 |