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CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis
Author(s) -
Novoselov Konstantin P.,
Shirabaikin Denis B.,
Umanskii Stanislav Ya.,
Vladimirov Alexander S.,
Minushev Airat Kh.,
Korkin Anatoli A.
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10105
Subject(s) - computation , kinetics , thermodynamics , computer science , software , gas phase , transition state theory , statistical physics , chemistry , computational science , reaction rate constant , computational chemistry , algorithm , physics , programming language , classical mechanics
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. © 2002 Wiley Periodicals, Inc. J Comput Chem 14: 1375–1389, 2002