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

  1. Konstantin P. Novoselov1,
  2. Denis B. Shirabaikin1,
  3. Stanislav Ya. Umanskii1,2,
  4. Alexander S. Vladimirov1,
  5. Airat Kh. Minushev1,
  6. Anatoli A. Korkin3,*

Article first published online: 3 SEP 2002

DOI: 10.1002/jcc.10105

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 23, Issue 14, pages 1375–1389, 15 November 2002

Additional Information

How to Cite

Novoselov, K. P., Shirabaikin, D. B., Umanskii, S. Ya., Vladimirov, A. S., Minushev, A. Kh. and Korkin, A. A. (2002), CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis. J. Comput. Chem., 23: 1375–1389. doi: 10.1002/jcc.10105

Author Information

  1. 1

    JSC Soft-Tec, Nakhimovskii prosp. 34, Moscow, 117218 Russia

  2. 2

    N. N. Semenov Institute of Chemical Physics RAS, Kosigina 4, Moscow, 117977 Russia

  3. 3

    Semiconductor Products Sector, Motorola Inc., 2200 W. Broadway Road, Mesa, Arizona 85202

*Semiconductor Products Sector, Motorola Inc., 2200 W. Broadway Road, Mesa, Arizona 85202

Publication History

  1. Issue published online: 3 SEP 2002
  2. Article first published online: 3 SEP 2002
  3. Manuscript Accepted: 13 MAR 2002
  4. Manuscript Received: 1 AUG 2001

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Keywords:

  • computer program;
  • chemical kinetics;
  • rate constants;
  • reactor modeling

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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