Unified explicit formulations of thermodynamic properties for the gas NO2, and gaseous BF2 and AlCl2 radicals

[Display omitted] •We report a unified explicit formulation for the Gibbs free energy of the gas NO2, gaseous BF2 and AlCl2 radicals.•The developed formulation with an adjustable parameter depends only on experimental data of six molecular constants.•The predicted values of four thermodynamic proper...

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Veröffentlicht in:Chemical physics letters 2023-11, Vol.830, p.140788, Article 140788
Hauptverfasser: Liu, Guan-Hong, Ding, Qun-Chao, Wang, Chao-Wen, Jia, Chun-Sheng
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Sprache:eng
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Zusammenfassung:[Display omitted] •We report a unified explicit formulation for the Gibbs free energy of the gas NO2, gaseous BF2 and AlCl2 radicals.•The developed formulation with an adjustable parameter depends only on experimental data of six molecular constants.•The predicted values of four thermodynamic properties for three substances are in excellent agreement with the NIST data. We present a unified explicit formulation for the Gibbs free energy of the gas NO2, gaseous BF2 and AlCl2 radicals. It depends only on experimental data of atomic masses and six molecular constants except for an adjustable dimensionless pure number. In the temperature range from 298 to 6000 K, the average absolute deviations of the predicted Gibbs free energy values with the developed formulation from the NIST data are within 0.021 % and 0.069 % for the considered substances. The predicted values for the entropy, enthalpy and isobaric heat capacity are also consistent with the NIST data.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2023.140788