Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model

• Published in: International journal of quantum chemistry 2024-11, Vol.124 (22), p.n/a
• Main Authors: Abdulameer, Maryam Hussein, Ali, Ali B. M., Nemah, Ahmed K., Kanjariya, Prakash, Rajiv, Asha, Agarwal, Mohit, Kaur, Parjinder, Almehizia, Abdulrahman A.
• Format: Article
• Language: English
• Subjects: Deviation; enthalpy; Entropy; Gibbs free energy; partition function; Partitions (mathematics); Potential energy; Pὃschl–Teller potential; thermodynamic property
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27505

ABSTRACT The Pὃschl–Teller potential is a molecular potential energy function that has only been reported for bound state. This Pὃschl–Teller potential is a good representation of many molecules and has not been examined for any thermodynamic property irrespective of its fitness for molecular study. In this study, the molar entropy of four molecules (Pbr, BBr, CsCl, and CsO molecules) is calculated via the molar partition function. The predicted results are compared with the experimental data recorded in the National Institute of Standards and Technology (NIST) database. It is noted that the predicted values for the studied molecules perfectly agree with the experimental results with the following average absolute percentage deviation, PBr is 0.0158%, BBr is 0.0053%, CsCl is 0.0020%, and CsO is 0.0052%. The present model reproduces better results for CsCl and CsO molecules compared to the shifted Tietz–Wei potential and improved Tietz‐oscillator previously reported whose average absolute percentage deviation are 0.361% and 0.284% for CsCl and 0.272% and 0.228% for CsO, respectively. The molar entropy for four molecules was studied for a new improved Pὃschl–Teller potential via the Poisson summation formula. The results for the four molecules perfectly agreed with the experimental data. The new improved Pὃschl–Teller potential performs better than the shifted Tietz–Wei and improved Tiatz‐oscillator.