Thermodynamic properties of several substances using Tietz–Hua potential

Ghanbari, A.; Khordad, R.

doi:10.1007/s12648-021-02086-1

Cited by 13 publications

(6 citation statements)

References 32 publications

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“…) By adopting the procedures given in Ref. [29,53,57] to evaluate the integral in (41) and inserting the resulting expression in (37), the vibrational partition function is obtained as ( )…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

“…The simulated results obtained in their studies are in excellent agreement with the experimental data from the national institute of Standards and Technology (NIST) database. Also, the energy spectra and partition function have been obtained using the improved Rosen-Morse and Tietz oscillators respectively to compute the vibrational mean energy, vibrational specific heat, vibrational free energy, and vibrational entropy for diatomic molecular systems [29,30,[36][37][38][39][40][41]. Recently a more realistic potential model for diatomic molecules was introduced by Yanar et al [42].…”

Section: Introductionmentioning

confidence: 99%

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Information theory and thermodynamic properties of diatomic molecules using molecular potential

Onyeaju,

Omugbe,

Onate

et al. 2023

J Mol Model

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In this paper, the bound state solution of the non-relativistic wave equation with a molecular potential function has been obtained in a closed-form using the Nikiforov-Uvarov method. The solutions of the bound state are then applied to study the information-theoretic measures such as the one-dimensional Shannon and Renyi entropic densities. The expectation values for 〈𝑟〉, 〈𝑟 2 〉, and 〈𝑝 2 〉 were obtained to verify Heisenberg's uncertainty principle. Utilizing the energy spectrum equation, the thermodynamic vibrational partition function is obtained via the Poisson summation. Other thermodynamic function variations with absolute temperature have been obtained numerically for four diatomic molecules (H 2 , N 2, O 2, and HF). The Shannon global entropic sum inequality has also been verified. The Renyi sum for constrained index parameters satisfies the global entropic inequality. The thermodynamic properties of the four molecules are similar and conform to works reported in the existing literature. The obtained vibrational energies are in fair agreement with the ones obtained using other forms of potential energy. The result further indicates that the lowest bounds for the Shannon, Renyi, and Heisenberg inequalities are ground states phenomena.

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Section: Thermodynamic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Information theory and thermodynamic properties of diatomic molecules using molecular potential

Onyeaju,

Omugbe,

Onate

et al. 2023

J Mol Model

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show abstract

“…Analytical equations (or statistical-mechanical models) for the prediction of thermal properties of gaseous substances are modeled not only in terms of the internal vibration of a molecule, the rotational and translational effects of the molecule are also taken into cognizance. Amongst the thermodynamic properties analyzed by statistical-mechanical models include Helmholtz free energy, mean thermal energy, entropy, enthalpy, Gibbs free energy, and heat capacities [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

Isobaric molar heat capacity model for the improved Tietz potential

Eyube

Notani

Dlama

et al. 2022

Int J of Quantum Chemistry

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In this study, the improved Tietz potential was used to describe the internal vibration of diatomic molecules. By employing the expression for upper bound vibrational quantum number and canonical partition function of the system, equation for the prediction of constant pressure (isobaric) molar heat capacity of diatomic molecules was derived. The analytical model was used to predict the isobaric molar heat capacity of the ground state CO, BBr, HBr, HI, P2, KBr, Br2, PBr, SiO, and Cl2 molecules. The upper bound vibrational quantum number obtained for the molecules are 85, 100, 21, 21, 115, 301, 89, 157, 110, and 67. The calculated average absolute deviations are 2.3462%, 1.1342%, 2.3350%, 1.9078%, 0.7268%, 2.4041%, 1.7849%, 1.8989%, 2.5209%, and 2.1523% from experimental data. The results obtained are in good agreement with available literature data on gaseous molecules.

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“…Amongst the thermodynamic properties analyzed include Helmholtz free energy, mean thermal energy, entropy, enthalpy, Gibbs free energy, and heat capacities [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24].…”

Section: Introductionmentioning

confidence: 99%

Isobaric Molar Heat Capacity Model for the Improved Tietz Potential

Eyube

Notani

Dlama

et al. 2022

Preprint

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In this study, the improved Tietz potential was used to describe the internal vibration of a diatomic molecule. With the help of the expression for bound state energy levels, a more generalized equation for the upper bound vibrational quantum number and canonical partition function were obtained for the diatomic system. The obtained partition function was used to derive analytical equation for the prediction of constant pressure (isobaric) molar heat capacity of diatomic molecules. The analytical model was used to predict the constant pressure molar heat capacity data of the ground state CO, BBr, HBr, HI, P2, KBr, Br2, PBr, SiO and Cl2 molecules. The upper bound vibrational quantum number obtained for the molecules are 85, 100, 21, 21, 115, 301, 89, 157, 110 and 67. The computed average absolute deviation are 2.3462%, 1.1342%, 2.3350%, 1.9078%, 0.7268%, 2.4041%, 1.7849%, 1.8989%, 2.5209% and 2.1523%. The present results are in good agreement with available literature data on gaseous molecules.

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Thermodynamic properties of several substances using Tietz–Hua potential

Cited by 13 publications

References 32 publications

Information theory and thermodynamic properties of diatomic molecules using molecular potential

Information theory and thermodynamic properties of diatomic molecules using molecular potential

Isobaric molar heat capacity model for the improved Tietz potential

Isobaric Molar Heat Capacity Model for the Improved Tietz Potential

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