Efficient predictions of Gibbs free energy for the gases CO, BF, and gaseous BBr

We report a four-parameter analytical representation to target the prediction of the molar Gibbs free energies for the gases CO, BF and gaseous BBr. The efficiency of the formulation is demonstrated by comparisons of the predicted values and the experimental data. The average relative deviations of...

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Bibliographic Details
Published in:Journal of molecular structure 2020-01, Vol.1199, p.126958, Article 126958
Main Authors: Tang, Bin, Wang, Yi-Ting, Peng, Xiao-Long, Zhang, Lie-Hui, Jia, Chun-Sheng
Format: Article
Language:English
Subjects:
Analytical representation
Boron monobromide
Boron monofluoride
Carbon monoxide
Gibbs free energy
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Summary:We report a four-parameter analytical representation to target the prediction of the molar Gibbs free energies for the gases CO, BF and gaseous BBr. The efficiency of the formulation is demonstrated by comparisons of the predicted values and the experimental data. The average relative deviations of the predicted values from the National Institute of Standards and Technology database are 0.0917%, 0.051% and 0.057% for the gases CO, BF and gaseous BBr, respectively. [Display omitted] •We present a four-parameter analytical representation of molar Gibbs free energy for diatomic gaseous substances.•Present Gibbs free energy calculation model only involves an adjustable parameter and three molecular constants.•We excellently predict molar Gibbs free energies for the gases CO, BF and gaseous BBr.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2019.126958