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H2 molecule and their isotopes represent one of the modern clean energy sources. It is imperative to understand their thermodynamic properties to comprehend their behavior under various conditions and facilitate their
deeper applications. This paper utilizes the extended improved multiparameter exponential-type potential (EIMPET) combined with the quantum statistical ensemble theory to investigate and analyze the thermodynamic properties of H2 and HD molecules.
Firstly, reliable energy level data for molecules were obtained using the EIMPET potential. Subsequently, the one-dimensional Schrödinger equation was solved with the LEVEL program to determine the rovibrational energy levels of the molecules. Finally, the quantum statistical ensemble theory was integrated to determine the partition functions, molar heat capacity, molar entropy, molar enthalpy, and reduced molar Gibbs free energy of H2 and HD over the temperature range of 100-6000 K. The calculation results indicate that compared with IHH potential and IMPET potential, the EIMPET potential is closer to RKR data. A comparison of the calculated thermodynamic properties of the molecules revealed that the EIMPET potential-based method results agree well with the NIST database. Specifically, for H2, the root mean square errors (RMS) for Cm(T), Sm(T), Gr(T), and ΔHr(T) were were 0.6894 J•K-1•mol-1, 0.3824 J•K-1•mol-1, 0.1754 J•K-1•mol-1, and 0.9586 kJ•mol-1, respectively, while for HD, the RMS values were 0.3431 J•K-1•mol-1, 0.1443 J•K-1•mol-1, 0.0495 J•K-1•mol-1, and 0.4863 kJ•mol-1, respectively, all of these results are superior to that obtained using IMPET potential, and overall superior to IHH potential. These findings demonstrate the advantages of the EIMPET potential in calculating the thermodynamic properties of diatomic gas molecules and its practical applications, providing a foundation for subsequent research on the thermodynamic properties of triatomic molecules.-
Keywords:
- H2molecule /
- HD molecule /
- EIMPET potential energy model /
- thermodynamic properties
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