SS-QRRK Home Page
Latest version: 2019.01.10
Date of this version: Jan. 10, 2019
The SS-QRRK utility code is a program for calculating pressure-dependent rate constants using variational transition state theory. SS-QRRK) theory is an efficient way to incorporate variational effects, multidimensional quantum mechanical tunneling, and multi-structural torsional anharmonicity into the calculation of pressure-dependent rate constants in the falloff region of chemical reactions.
This utility is included in the Polyrate package, and users of that package do not need to obtain the program separately, but this Web suite allows one to obtain SS-QRRK without Polyrate.
SS-QRRK stands for System-Specific Quantum Rice-Ramsperger-Kassel. The method is described in:
(1) "Kinetics of Hydrogen Radical Reactions with Toluene by Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory," J. L. Bao, J. Zheng, and D. G. Truhlar, Journal of the American Chemical Society 138, 2690-2704 (2016). doi.org/10.1021/jacs.5b11938
(2) "Predicting Pressure-Dependent Unimolecular Rate Constants Using Variational Transition State Theory with Multidimensional Tunneling Combined with System-Specific Quantum RRK Theory: A Definitive Test for Fluoroform Dissociation," J. L. Bao, X. Zhang, and D. G. Truhlar, Physical Chemistry Chemical Physics 18, 16659-16670 (2016). doi.org/10.1039/C6CP02765B
See also for applying SS-QRRK for barrierless reactions:
(3) "Barrierless Association of CF2 and Dissociation of C2F4 by Variational Transition State Theory and System-Specific Quantum Rice-Ramsperger-Kassel Theory," J. L. Bao, X. Zhang, and D. G. Truhlar, Proceedings of the National Academy of Sciences, U.S.A., 113, 13606-13611 (2016). doi.org/10.1073/pnas.1616208113
Links to other pages of interest:
This document last modified on Jan. 10, 2019