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QCMP082. RRKM: General Program for Unimolecular Rate
Constants
by W. L. Hase, Department of Chemistry, Wayne State University, Detroit, Michigan 48202 and Don L. Bunker and Maureen Sullivan, Department of Chemistry, University of California, Irvine, California 92664 Converted by K. J. Tupper, QCPE This is a direct conversion of QCPE 291 (MINI-RRKM) for the IBM-PC. This program calculates unimolecular rate constants versus energy using the RRKM theory. The program may easily be expanded or contracted to match any degree of molecular complexity. Options included are: 1. Rotation may be treated as inactive, adiabatic or from hot-atom substitution. 2. State counting may be classical, semiclassical or quantum, i.e., direct count. 3. Molecular vibrations may be treated as harmonic or anharmonic. 4. Critical configurations may be prescribed or searched for. Product energy distributions are optional. Microsoft FORTRAN (Version 4.0 or later) Lines of Code: 737 |