Rzepa, Henry S.
2015-07-03
<p>Calculation of harmonic isotope effects based on the normal vibrational wavenumbers of Reactant and an isotopomer, and transition state and the equivalent isotopomer.</p>
<p>Original version: H S Rzepa 1975, Austin Texas.<br />
Literature references: doi: 10.1021/ja00493a008 and doi: 10.1021/ja00486a013 (1978).<br />
Formatting and I/O changes: H S Rzepa, 1980, Imperial College.<br />
Comments: H S Rzepa, July, 2015, Imperial College.</p>
<p>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) </p>
<p>Inputs: isotope.dat. Output: isotope.out</p>
<p>Format of Input file<br />
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.<br />
2: Title for normal isotope reactant<br />
3: 3N-6 values for the normal mode wavenumbers for reactant.<br />
4: Title for isotopomer of reactant<br />
5: 3N-6 values for the normal mode wavenumbers for isotopomeric reactant<br />
6: Title for normal isotope transition state<br />
7: 3N-6 values for the normal mode wavenumbers for transition state, with imaginary mode listed first (as a -ve number)<br />
8: 3N-6 values for the normal mode wavenumbers for isotopomeric transition state, with imaginary mode listed first (as a -ve number)<br />
9: Repeat card 1 for new isotopomers.</p>
<p>Program, input and output archived as doi: 10.5281/zenodo.19272 3 July, 2015.</p>
https://doi.org/10.5281/zenodo.19272
oai:zenodo.org:19272
Zenodo
https://doi.org/10.1021/ja00486a013
https://doi.org/10.1021/ja00493a008
https://zenodo.org/communities/rzepa-compchem
https://doi.org/
info:eu-repo/semantics/openAccess
BSD 1-Clause License
https://svnweb.freebsd.org/base/head/include/ifaddrs.h?revision=326823
Kinetic isotope effects
KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.
info:eu-repo/semantics/other