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Thermodynamic Properties of Carbon Monoxide Using an Improved Hulburt–Hirschfelder Potential

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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.

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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).

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Authors and Affiliations

  1. School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu, 610039, China

    Zhixiang Fan, Yifan Wang, Hongrui Tian, Zhizhang Ni, Qunchao Fan, Huidong Li & Jia Fu

  2. State Key Laboratory of Quantum Optics and Quantum Optics Devices, Laser Spectroscopy Laboratory, College of Physics and Electronics Engineering, Shanxi University, Taiyuan, 030006, China

    Jie Ma

  3. Institute of Nuclear and New Energy Technology, Collaborative Innovation Center of Advanced Nuclear Energy Technology, Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Tsinghua University, Beijing, 100084, China

    Feng Xie

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  1. Zhixiang Fan
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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

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