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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section12


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)


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