TY - JOUR
T1 - A four-parameters model for molar entropy calculation of diatomic molecules via shifted Tietz-Wei potential
AU - Horchani, Ridha
AU - Jelassi, Haikel
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/8/16
Y1 - 2020/8/16
N2 - We present an accurate and a new closed-form representation for the molar entropy of gaseous diatomic molecule substances. The predicted molar entropy is in excellent agreement with experimental data in a wide range of temperature for CsO, CsF and CsCl molecules. The average relative deviation of the obtained values from experimental data are 0.272%, 0.359% and 0.361% for CsO, CsF and CsCl molecules, respectively. The present model needs only to know the experimental values of four parameters which are dissociation energy, equilibrium vibrational frequency, equilibrium bond length, and the reduced molecular mass.
AB - We present an accurate and a new closed-form representation for the molar entropy of gaseous diatomic molecule substances. The predicted molar entropy is in excellent agreement with experimental data in a wide range of temperature for CsO, CsF and CsCl molecules. The average relative deviation of the obtained values from experimental data are 0.272%, 0.359% and 0.361% for CsO, CsF and CsCl molecules, respectively. The present model needs only to know the experimental values of four parameters which are dissociation energy, equilibrium vibrational frequency, equilibrium bond length, and the reduced molecular mass.
KW - Diatomic gaseous molecules
KW - Molar entropy
KW - Partition function
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U2 - 10.1016/j.cplett.2020.137583
DO - 10.1016/j.cplett.2020.137583
M3 - Article
AN - SCOPUS:85085198312
SN - 0009-2614
VL - 753
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137583
ER -