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234. RRKM: General Program for Unimolecular Rate
Constants
by William L. Hase and Don L. Bunker, Department of
Chemistry, University of California, Irvine, California
92664
This program calculates unimolecular rate constants
versus energy, using the RRKM theory (best described in
the recent book Unimolecular Reactions by P. J.
Robinson and K. A. Holbrook). It is written in
limited-vocabulary FORTRAN and is structured for easy
transferability between computers. The program as
supplied occupies about 13 Kb of memory. It may be
easily expanded or contracted to match any degree of
molecular complexity.
Options and authors of procedures (full citations in
the user's manual) are:
* Rotations treated as inactive, adiabatic
(Marcus) or from hot-atom substitution (Bunker)
* State countingmay be classical,
semiclassical (Rabinovitch) or quantum, i.e.,
direct count (Rabinovitch and Setser)
* Molecular vibrations treated as harmonic or
anharmonic (Haaroff)
* Critical configurations may be prescribed or
searched for (Bunker and Pattengill)
Product energy distributions are optional.
FORTRAN
Lines of Code: 1254
Recommended Citation: W. L. Hase and D. L. Bunker,
QCPE 11, 234 (1973).
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