Software for the calculation of pressure-dependent rate constants

1 Software for the calculation of pressure-dependent rate constants 

We provide a description of computer programs for the kinetic analysis of pressure-dependent reaction systems. This list is by no means complete and certainly subject to the choice of the authors. Nevertheless, we hope that it is useful for readers who begin to work in this field. 

ChemRate ChemRate is software running under Windows developed by Mokrushin et al. [30] and allows the user to create molecule and kinetic databases, calculate elementary high-pressure reaction rate constants with TST theory, and perform a 

RRKM-based ME analysis of pressure-dependent reaction systems consisting of multiple wells and channels. The ME is either solved time dependent or by imposing the steady-state approximation. A general description and application of this code is published [31]. The short manual warns any potential user that this software is only intended for experienced kineticists. At the time of writing, the homepage for ChemRate was accessible at http / / WWW. nist. go V/kinetics / chemrate / chemrate. html 

CARRA CARRA, for chemically activated reaction rate analysis, calculates apparent rate constants for multi-well, multi-channel systems based on QRRK theory. It uses either the MSC (CAR-RA MSC) or the steady-state ME (CARRA ME) approach. The original concept was based on a single frequency representation of the active modes of each isomer [35,36]. Later, the code was updated to handle three representative frequencies. Descriptions of these earlier versions as well as applications can be found in Refs. [7,37]. CARRA is a modihed version of these older codes, which is currently still under development [38]. 

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