Isobaric molar heat capacity model for the improved Tietz potential

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...

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Bibliographic Details
Published in:	International journal of quantum chemistry Vol. 123; no. 5
Main Authors:	Eyube, Edwin S., Notani, Paul P., Dlama, Yabwa, Omugbe, Ekwevugbe, Onate, Clement A., Okon, Ituen B., Nyam, George G., Jabil, Yakubu Y., Izam, Musa M.
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 05-03-2023 Wiley Subscription Services, Inc
Subjects:	Chemistry Diatomic molecules heat capacity improved Tietz potential Mathematical models partition function Partitions (mathematics) Physical chemistry Quantum physics Specific heat thermal properties Upper bounds
Online Access:	Get full text
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Summary:	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. Variation of relative absolute deviation as a function of temperature of diatomic molecules. The blue lines represent the average absolute deviation from experimental data.
ISSN:	0020-7608 1097-461X
DOI:	10.1002/qua.27040