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

Type Software Rzepa, Henry S. (2015): KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.. Zenodo. Software. https://zenodo.org/record/19272

Author: Rzepa, Henry S. (Imperial College London) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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.

More information

• DOI: 10.5281/zenodo.19272

Subjects

• Kinetic isotope effects

Dates

• Publication date: 2015
• Issued: July 03, 2015

Rights

• http://www.opensource.org/licenses/bsd-license.php BSD licenses (New and Simplified)
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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