Abstract
In this work, an improved Hulburt–Hirschfelder (IHH) potential energy function (PEF) has been constructed with an extra adjustable parameter. Applying the determined IHH potential points to the one-dimension Schrödinger equation can yield the exact solution viz. the rovibrational energies, which are used for the calculations of internal partition function, molar heat capacity, Gibbs-free energy, entropy and enthalpy within the framework of the quantum statistical ensemble theory. Comprehensive comparisons for the ground electronic state of carbon monoxide show that the IHH potentials can get good approach in the asymptotic and the dissociation regions, and these thermodynamic properties (TP) determined by IHH model are supported by the good agreement with experimental data in a temperature range of \(T\le\) 6000 K.
Similar content being viewed by others
References
B. J. McBride, M. J. Zehe, S. Gordon, NASA Tech. Paper 2002–211556 (2002)
M. Capitelli, G. Colonna, D. Giordano, L. Marraffa, A. Casavola, P. Minnelli, D. Pagano, L.D. Pietanza, F. Taccogna, J. Spacecr. Rockets 42, 980 (2005)
X.Q. Song, C.W. Wang, C.S. Jia, Chem. Phys. Lett. 673, 50–55 (2017)
C.S. Jia, C.W. Wang, L.H. Zhang, X.L. Peng, H.M. Tang, R. Zeng, Chem. Eng. Sci. 183, 26–29 (2018)
C.S. Jia, R. Zeng, X.L. Peng, L.H. Zhang, Y.L. Zhao, Chem. Eng. Sci. 190, 1–4 (2018)
M. Deng, C.S. Jia, Eur. Phys. J. Plus 133, 258 (2018)
C.S. Jia, L.H. Zhang, X.L. Peng, J.X. Luo, Y.L. Zhao, J.Y. Liu, J.J. Guo, L.D. Tang, Chem. Eng. Sci. 202, 70–74 (2019)
X.L. Peng, R. Jiang, C.S. Jia, L.H. Zhang, Y.L. Zhao, Chem. Eng. Sci. 190, 122–125 (2018)
C.S. Jia, C.W. Wang, L.H. Zhang, X.L. Peng, H.M. Tang, J.Y. Liu, Y. Xiong, R. Zeng, Chem. Phys. Lett. 692, 57–60 (2018)
B. Tang, Y.T. Wang, X.L. Peng, L.H. Zhang, C.S. Jia, J. Mol. Struct. 1199, 126958 (2020)
J.F. Wang, X.L. Peng, L.H. Zhang, C.W. Wang, C.S. Jia, Chem. Phys. Lett. 686, 131–133 (2017)
C.S. Jia, L.H. Zhang, C.W. Wang, Chem. Phys. Lett. 667, 211–215 (2017)
C.S. Jia, X.T. You, J.Y. Liu, L.H. Zhang, X.L. Peng, Y.T. Wang, L.S. Wei, Chem. Phys. Lett. 717, 16–20 (2019)
K.J. Oyewumi, B.J. Falaye, C.A. Onate, O.J. Oluwadare, W.A. Yahya, Mol. Phys. 112, 127–141 (2014)
M. Servatkhah, R. Khordad, A. Ghanbari, Int. J. Thermophys. 41, 37 (2020)
M.L. Strekalov, Comput. Theor. Chem. 1202, 113337 (2021)
E.S. Eyube, Mol. Phys. e2037774, 1–16 (2022)
R. Khordad, A. Avazpour, A. Ghanbari, Chem. Phys. 517, 30–35 (2019)
Z. Qin, J.M. Zhao, L.H. Liu, J. Quant. Spectrosc. Ra. 210, 1–18 (2018)
R.H. Liang, Y.M. Liu, F.Y. Li, Contrib. Plasma Phys. 61, e202100036 (2021)
M. Buchowiecki, Chem. Phys. Lett. 692, 236–241 (2018)
A.N. Ikot, U.S. Okorie, G. Osobonye, P.O. Amadi, C.O. Edet, M.J. Sithole, G.J. Rampho, R. Sever, Heliyon 6, e03738 (2020)
C.O. Edet, U.S. Okorie, G. Osobonye, A.N. Ikot, G.J. Rampho, R. Sever, J. Math. Chem. 58, 989 (2020)
R. Horchania, H. Jelassi, Chem. Phys. 532, 110692 (2020)
R. Horchania, H. Jelassi, Chem. Phys. Lett. 753, 137583 (2020)
C.A. Onate, M.C. Onyeaju, U.S. Okorie, A.N. Ikot, Results Phys. 16, 102959 (2020)
M. Habibinejad, R. Khordad, A. Ghanbari, Physica B 613, 412940 (2021)
A. Hesam, H. Nikoofard, M. Sargolzaei, Chem. Phys. Lett. 764, 138276 (2021)
E.S. Eyube, G.G. Nyam, P.P. Notani, Phys. Scr. 96, 125017 (2021)
E.S. Eyube, B.M. Bitrus, H. Samaila, P.P. Notani, Int. J. Thermophys. 43, 55 (2022)
Q.C. Fan, J. Jian, Z.X. Fan, J. Fu, H.D. Li, J. Ma, F. Xie, Spectrochim. Acta Part A 267, 120564 (2022)
H.M. Hulburt, J.O. Hirschfelder, J. Chem. Phys. 9, 61–69 (1941)
J.L. Dunham, Phys. Rev. 41, 721 (1932)
R.J. Le Roy, J. Quant. Spectrosc. Radiat. Transfer 186, 167–178 (2017)
F. Schwabl, Statistical Mechanics, 2nd edn. (Springer, Berlin, 2006)
J.A. Coxon, P.G. Hajigeorgiou, J. Chem. Phys. 121, 2992–3008 (2004)
P.M. Morse, Phys. Rev. 34, 57–64 (1929)
R. Kȩpa, M. Ostrowska-Kopeć, I. Piotrowska, M. Zachwieja, R. Hakalla, W. Szajna, P. Kolek, J. Phys. B 47, 045101 (2014)
R.R. Gamache, B. Vispoel, M. Rey, A. Nikitin, V. Tyuterev, O. Egorov, I.E. Gordon, V. Boudon, J. Quant. Spectrosc. Radiat. Transfer 271, 107713 (2021)
National Institute of Standards and Technology (NIST), NIST Chemistry WebBook, NIST Standard Reference Database Number 69, (2017) (http://webbook.nist.gov/chemistry/)
Acknowledgements
This work was supported by the Fund for the Program of Science and Technology of Sichuan Province of China (Grant No. 2021ZYD0050), the National Natural Science Foundation of China (Grant Nos. 61722507 and 11904295), and the Open Research Fund Program of the Collaborative Innovation Center of Extreme Optics (Grant No. KF2020003).
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Conflict of interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Fan, Z., Wang, Y., Tian, H. et al. Thermodynamic Properties of Carbon Monoxide Using an Improved Hulburt–Hirschfelder Potential. Int J Thermophys 44, 22 (2023). https://doi.org/10.1007/s10765-022-03091-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s10765-022-03091-0