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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).
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