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282. KUNI: Calculation of Unimolecular Rate Constants
by Optional Use of the Kassel, Slater or RRKM Integrals
by G. W. Mueller, Universal Energy Systems, Inc., and E. A. Dorko, Air Force Institute of Technology, Wright- Pattern Air Force Base, Dayton, Ohio 45433 The KUNI program uses a series of function subprograms to perform calculations of the unimolecular rate constant. It is capable of using the Kassel or the Slater integral to calculate the ratios of rate constants at any temperature and pressure. The program can also calculate the rate constant by use of the RRKM integral either at infinite pressure for any temperature or for any temperature and pressure. The program uses as input the number of oscillators or normal modes as required by the method, the various energy terms, frequency factors, and collision numbers, as well as the temperatures and pressures for which calculations are desired. In addition, the program has provision for including an empirical parameter or factor (F) in order to adjust the calculated curve for a better fit with the calculated rate constants. Provision is also made to vary the number of oscillators or normal modes in order to facilitate the curve-fitting process. The theory for KUNI is fully described in E. A. Dorko, U. Grimm, K. Scheller, and G. W. Mueller, "Shock Tube Decomposition of Dilute Mixtures of Nitrogen Trifluoride in Argon," J. Chem. Phys. (1975). The theory for subroutine QUAD is given by D. H. Kahner in Mathematical Software, ed. J. R. Rice (New York: Academic Press), 1971. FORTRAN IV (CDC 6600) Lines of Code: 551 Recommended Citation: G. W. Mueller and E. A. Dorko, QCPE 11, 282 (1975). |