CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysis.
This article presents and overviews the CHIMERA program package, which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria. The review includes a description of the theory implemented in the code, the program description, the general strategy of calculations using CHIMERA, and illustrative examples of the program application.
Novoselov
Konstantin P
KP
JSC Soft-Tec, Nakhimovskii prosp. 34, Moscow, 117218 Russia.
Shirabaikin
Denis B
DB
Umanskii
Stanislav Ya
SY
Vladimirov
Alexander S
AS
Minushev
Airat Kh
AKh
Korkin
Anatoli A
AA