1. Copyright and Licensing
The copyright of the KUCRS is owned by the author.
This software can be redistributed according to the
LGPL.
The author is not liable for any damages relating to the use
of the software. The author reserves the right to change the software
without prior notice.
Cite this work as:
1) A. Miyoshi, KUCRS software library, revision XXXX.XX.XX,
available from the author.
See the web: http://akrmys.com/KUCRS/
for update information.
The author welcomes the citation of the following publication on the
rate parameters implemented in KUCRS-20110107 and after.
2) A. Miyoshi, "Systematic computational study on the unimolecular reactions
of alkylperoxy (RO2), hydroperoxyalkyl (QOOH), and hydroperoxyalkylperoxy
(O2QOOH) radicals," J. Phys. Chem. A., 115,
3301–3325 (2011).
3) A. Miyoshi, "Molecular Size Dependent Falloff Rate Constants for the Recombination Reactions of Alkyl Radicals with O2 and Implications for Simplified Kinetics of Alkylperoxy Radicals," Int. J. Chem. Kinet., 44, 59–74 (2012).
3) A. Miyoshi, "Molecular Size Dependent Falloff Rate Constants for the Recombination Reactions of Alkyl Radicals with O2 and Implications for Simplified Kinetics of Alkylperoxy Radicals," Int. J. Chem. Kinet., 44, 59–74 (2012).
2. Credits for Copyrighted Works
KUCRS-20110107m11 and earlier use a component in the THERM program.
KUCRS-20110107m11 and later use MINPACK and PAC99 for generation of thermodynamic data.
4) [THERM] E. R. Ritter and J. W. Bozzelli,
"THERM: Thermodynamic Property Estimation for Gas Phase Radicals and
Molecules," Int. J. Chem. Kinet., 23, 767-778 (1991).
5) [MINPACK] J. J. Moré, B. S. Garbow and K. E. Hillstrom, "User Guide for MINPACK-1," Argonne National Laboratory Report ANL-80-74, Argonne, Ill. (1980).
6) [PAC99] B. J. McBride and Sanford Gordon, "Comupter Program for Calculating and Fitting Thermodynamic Functions," NASA Reference Publication 1271 (1992).
5) [MINPACK] J. J. Moré, B. S. Garbow and K. E. Hillstrom, "User Guide for MINPACK-1," Argonne National Laboratory Report ANL-80-74, Argonne, Ill. (1980).
6) [PAC99] B. J. McBride and Sanford Gordon, "Comupter Program for Calculating and Fitting Thermodynamic Functions," NASA Reference Publication 1271 (1992).
2. Distribution
The source codes and the MS-DOS executables
(run on the command prompt of Windows)
are available HERE.
Bug-reports, suggested revisions, and evaluation reports are welcome.
Bug-reports, suggested revisions, and evaluation reports are welcome.