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

Fan, Zhixiang; Wang, Yifan; Tian, Hongrui; Ni, Zhizhang; Fan, Qunchao; Li, Huidong; Fu, Jia; Ma, Jie; Xie, Feng

doi:10.1007/s10765-022-03091-0

Cited by 5 publications

(1 citation statement)

References 37 publications

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“…Additionally, researchers have sequentially proposed the utilization of potential models that include the dissociation energy ( D e ) and the equilibrium nuclear distance ( r e ) of diatomic molecules as essential parameters [6–9]. These improved empirical PEFs are extensively employed in modeling PECs for diatomic molecules [10–13], as well as in the calculation of vibrational–rotational energy levels [14, 15] and the determination of thermodynamic properties [16–18].…”

Section: Introductionmentioning

confidence: 99%

Extended improved multiparameter exponential‐type potential energy function for diatomic molecules

Kang,

Fan,

Fan

et al. 2024

Int J of Quantum Chemistry

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Based on the improved multiparameter exponential‐type potential (IMPET), an extended IMPET (EIMPET) potential has been suggested to reduce the discrepancy between the calculated and experimental values, improving the accuracy near the equilibrium and in the asymptotic region. The average fitting deviation δav and Root‐Mean‐Square (RMS) error is used to evaluate the performance of the potential which generates potential energy curves (PECs) and vibrational energy levels for ClF‐A(3Π1), CP‐X2Σ+, ICl‐X1Σ+, IBr‐X1Σ+, CO‐X1Σ+, and 6Li2‐X1Σ+ molecules that agree better with the Rydberg‐Klein‐Rees (RKR) data than Morse, Huxley‐Murrell (HM) and IMPET potentials. This work provides a reference for the construction and improvement of potential energy functions for diatomic molecules.

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Section: Introductionmentioning

confidence: 99%

Extended improved multiparameter exponential‐type potential energy function for diatomic molecules

Kang,

Fan,

Fan

et al. 2024

Int J of Quantum Chemistry

Self Cite

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Theoretical computation of thermodynamic functions of sodium dimer with modified shifted Morse potential

Okorie,

Rampho

2024

Computational and Theoretical Chemistry

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Bound-state energy spectrum and thermochemical functions of the deformed Schiöberg oscillator

Ahmed,

Eyube,

Omugbe

et al. 2023

Sci Rep

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In this study, a diatomic molecule interacting potential such as the deformed Schiöberg oscillator (DSO) have been applied to diatomic systems. By solving the Schrödinger equation with the DSO, analytical equations for energy eigenvalues, molar entropy, molar enthalpy, molar Gibbs free energy and constant pressure molar heat capacity are obtained. The obtained equations were used to analyze the physical properties of diatomic molecules. With the aid of the DSO, the percentage average absolute deviation (PAAD) of computed data from the experimental data of the 7Li2 (2 3Πg), NaBr (X 1Σ+), KBr (X 1Σ+) and KRb (B 1Π) molecules are 1.3319%, 0.2108%, 0.2359% and 0.8841%, respectively. The PAAD values obtained by employing the equations of molar entropy, scaled molar enthalpy, scaled molar Gibbs free energy and isobaric molar heat capacity are 1.2919%, 1.5639%, 1.5957% and 2.4041%, respectively, from the experimental data of the KBr (X 1Σ+) molecule. The results for the potential energies, bound-state energy spectra, and thermodynamic functions are in good agreement with the literature on diatomic molecules.

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

Cited by 5 publications

References 37 publications

Extended improved multiparameter exponential‐type potential energy function for diatomic molecules

Extended improved multiparameter exponential‐type potential energy function for diatomic molecules

Theoretical computation of thermodynamic functions of sodium dimer with modified shifted Morse potential

Bound-state energy spectrum and thermochemical functions of the deformed Schiöberg oscillator

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