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644. RRKM: A General RRKM Program
by L. Zhu and W. L. Hase, Department of Chemistry, Wayne State University, Detroit, Michigan 48202 This program calculates unimolecular rate constants as a function of molecular total energy E and angular momentum quantum numbers J and K using the RRKM Theory. The program has the following options: Active Rotation - The quantum number K of a near symmetric top is treated as active so that all (2J+1) K-levels are counted. Semiclassical State Counting Harmonic Vibrations - No correction is made for anharmonicity. Prescribed Critical Configuration (Transition State) No Calculation of Translational Energy Distribution Lines of Code: 2021 FORTRAN 77 (IBM RS/6000) |