Theoretical prediction of thermodynamic properties of N2 and CO using pseudo harmonic and Mie-type potentials

Ghanbari, A.; Khordad, R.

doi:10.1016/j.chemphys.2020.110732

Cited by 48 publications

(5 citation statements)

References 49 publications

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“…The method of summation of rovibrational energies is more involved at high temperatures than the classical corrected method, which is basically a single one-dimensional integration (in case of diatomic molecule). In the summation method, even the highest rovibrational levels matter, so that there are many levels to be found with high accuracy, − but at lower temperatures the present method is not satisfactory so that these two approaches can be seen as complementary (the quantum based is recommended at low temperatures and the classical based is recommended at high temperatures).…”

Section: Methodsmentioning

confidence: 89%

Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical

Buchowiecki

2021

J. Phys. Chem. A

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The difficulties in calculation of high temperature heat capacities and discrepancies between available data are discussed in the case of the NH molecule. The source of those inaccuracies are the underlining potential energy curves. The relevant partition functions and heat capacities are calculated with the classical Wigner–Kirkwood corrected method. In addition to the ground electronic state, also four excited states are taken into account. Two potential energy curves and experimental energy levels of the ground state are considered.

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Section: Methodsmentioning

confidence: 89%

Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical

Buchowiecki

2021

J. Phys. Chem. A

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“…Through such representation, canonical partition function is obtained which is then used to derive other useful thermodynamic models for the gaseous substance. Statistical-mechanical models such as Helmholtz free energy (F), mean thermal energy (U), entropy (S), enthalpy (H), Gibbs free energy (G), isobaric heat capacity (C p ), and constant volume heat capacity (C V ) have successfully been used to examine thermal properties of substances [35][36][37][38][39].…”

Section: Introductionmentioning

confidence: 99%

Pure vibrational state energies and statistical-mechanical models for the reparameterized scarf oscillator

et al. 2023

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In this work, the reparameterized Scarf II oscillator was employed to describe the internal vibration of diatomic systems. Analytical equations for bound state pure vibrational energies and canonical partition function were obtained. The equations were used to derive statistical-mechanical models for the prediction of molar entropy, enthalpy, Gibbs free energy and constant pressure (isobaric) heat capacity of gaseous substances. The obtained model equations were used to generate numerical data on bound state energy eigenvalues and, to investigate the thermodynamic properties of the ground states chloroborane (BCl), bromine fluoride (BrF), and bromine chloride (BrCl) molecules. With the aid of the expression for molar entropy of the system, average absolute deviations obtained for the molecules are 0.1878%, 0.1267%, and 0.0586% from experimental data. The isobaric heat capacity model yields average absolute deviation of 2.1608%, 1.8601%, and 1.9805%. The results obtained are in good agreement with available literature data on gaseous molecule. The work could be applicable in the fields of molecular physics, chemical physics, solid-state physics and chemical engineering.

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“…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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Theoretical prediction of thermodynamic properties of N2 and CO using pseudo harmonic and Mie-type potentials

Cited by 48 publications

References 49 publications

Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical

Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical

Pure vibrational state energies and statistical-mechanical models for the reparameterized scarf oscillator

Isobaric molar heat capacity model for the improved Tietz potential

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