Litcius/Paper detail

Isobaric molar heat capacity model for the improved Tietz potential

E. S. Eyube, P. P. Notani, D. Yabwa, E. Omugbe, C. A. Onate, I. B. Okon, G. G. Nyam, Y. Y. Jabil, M. M. Izam

2022International Journal of Quantum Chemistry26 citationsDOI

Abstract

Abstract 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, P 2 , KBr, Br 2 , PBr, SiO, and Cl 2 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.

Topics & Concepts

Isobaric processHeat capacityChemistryDiatomic moleculeMoleculeThermodynamicsPhysical chemistryComputational chemistryPhysicsOrganic chemistryChemical Thermodynamics and Molecular StructureAdvanced Chemical Physics StudiesThermal and Kinetic Analysis