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APUAMA: a software tool for reaction rate calculations

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Abstract

APUAMA is a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius-Kooij form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form. The word APUAMA means “fast” in Tupi-Guarani Brazilian language, then the code calculates the reaction rate on a simple and intuitive graphic interface, the form fast and practical. As program output, there are several ASCII files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius-Kooij coefficient, and also, the option to the User save all graphics in BMP format.

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Authors and Affiliations

  1. Laboratório Associado de Plasma–LAP, Instituto Nacional de Pesquisas Espaciais–INPE/MCT, CP515, São José dos Campos, SP, CEP 12247-970, Brazil

    Henrique O. Euclides & Patricia R. P. Barreto

Authors
  1. Henrique O. Euclides
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  2. Patricia R. P. Barreto
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Correspondence to Patricia R. P. Barreto.

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This paper belongs to Topical Collection VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol

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Euclides, H.O., P. Barreto, P.R. APUAMA: a software tool for reaction rate calculations. J Mol Model 23, 176 (2017). https://doi.org/10.1007/s00894-017-3337-5

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