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CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis

✍ Scribed by Konstantin P. Novoselov; Denis B. Shirabaikin; Stanislav Ya. Umanskii; Alexander S. Vladimirov; Airat Kh. Minushev; Anatoli A. Korkin

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
451 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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

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