Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules

The modified shifted Morse potential is a molecular potential that describes the molecular vibration and atomic interaction. This potential has not received much report as one of the useful potential function. In this study, the molar entropy of a modified shifted Morse is obtained via the vibration...

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Bibliographic Details
Published in:Chemical physics 2024-06, Vol.582, p.112294, Article 112294
Main Authors: Onate, C.A., Okon, I.B., Omugbe, E., Eyube, E.S., Al-Asbahi, B.A., Kumar, Y.A., Emeje, K.O., Aghemenloh, E., Obasuyi, A.R., Obaje, V.O., Etchie, T.O.
Format: Article
Language:English
Subjects:
Entropy
Partition function
Predicted values
Thermodynamic properties
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Summary:The modified shifted Morse potential is a molecular potential that describes the molecular vibration and atomic interaction. This potential has not received much report as one of the useful potential function. In this study, the molar entropy of a modified shifted Morse is obtained via the vibrational partition function, rotational partition function and translational partition function. Numerical results are obtained for iodine molecule (I2), silicon carbide (SiC), carbon phosphide (CP) and fluorine molecule (F2) for temperatures of 200 K to 6000 K. The predicted results are compared with the experimental results obtained from the National Institute of Standards and Technology (NIST) data base. The predicted values aligned with the experimental results for the four molecules. The average absolute percentage deviation obtained for each molecule is less than one, which shows a good representation of the modified shifted Morse potential for thermodynamic functions.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2024.112294