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337. BEBOVIB-IV: Isotope Effects Calculational System
by L. B. Sims, Department of Chemistry, University of Arkansas, Fayetteville, Arkansas 72701 and G. Burton, Department of Biochemistry, University of California, Berkeley, California 94720. Preprocessor program by D. E. Lewis, Department of Chemistry, University of Arkansas The system uses as input single bond distances, force constants, model geometry in terms of bond distances, and bond angles. The system has the capability of allowing vibrations in the defined geometry from the following sources: 1. Bond stretching 2. Valence angle bend 3. Out-of-plane wagging of bonds 4. Linear bend of angle 5. Torsion of bonds The possibility exists for calculating up to nine activated complex models as well as the reactant model. Calculations are performed for up to four temperatures. Vibration frequencies are calculated by Gwynn's method, using a modified version of NORCRD. BEBOVIB does not use numerical derivatives but uses analytical derivatives instead. Because of the potential complexity of this type of calculation, a short input data processor has been developed to check geometry. This is also provided with the system. FORTRAN IV (IBM) Lines of Code: 2046 Recommended Citation: L.B. Sims et al., QCPE 11, 337 (1977). |