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QCMP151. 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 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 (641 K executable) FORTRAN 77 (Microsoft 5.1) |