KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

Abstract

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)

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)