|
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). |