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doi: 10.5281/zenodo.19272
Calculation of harmonic isotope effects based on the normal vibrational wavenumbers of Reactant and an isotopomer, and transition state and the equivalent isotopomer. Original version: H S Rzepa 1975, Austin Texas. Literature references: doi: 10.1021/ja00493a008 and doi: 10.1021/ja00486a013 (1978). Formatting and I/O changes: H S Rzepa, 1980, Imperial College. Comments: H S Rzepa, July, 2015, Imperial College. Compilation: gfortran kinisot.f -o kinisot.exe (Tested 3 July, 2015 on OS X 10.10.4). Compiler from http://hpc.sourceforge.net/ Version: gcc version 5.1.0 (GCC) Inputs: isotope.dat. Output: isotope.out Format of Input file 1: 48 288 298 300 310 320 330 340 350 360 370 where N=48 is the number of atoms followed by 10 temperatures. If number of atoms is zero, program stops. 2: Title for normal isotope reactant 3: 3N-6 values for the normal mode wavenumbers for reactant. 4: Title for isotopomer of reactant 5: 3N-6 values for the normal mode wavenumbers for isotopomeric reactant 6: Title for normal isotope transition state 7: 3N-6 values for the normal mode wavenumbers for transition state, with imaginary mode listed first (as a -ve number) 8: 3N-6 values for the normal mode wavenumbers for isotopomeric transition state, with imaginary mode listed first (as a -ve number) 9: Repeat card 1 for new isotopomers. Program, input and output archived as doi: 10.5281/zenodo.19272 3 July, 2015.
Kinetic isotope effects
Kinetic isotope effects
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