Theoretical calculations of thermal functions of diatomic molecules using shifted Deng-Fan potential

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-22 DOI:10.1016/j.comptc.2025.115186

Ahmad Ghanbari

引用次数: 0

Abstract

We have theoretically investigated the thermodynamic properties of diatomic molecules using shifted Deng-Fan potential. To this end, we have solved the Schrödinger eq. (SE) with the oscillator potential applying the Nikiforov-Uvarov method and have obtained energy eigenvalues. Using calculated eigenvalues, we have determined partition function and thermodynamic properties of diatomic molecules such as H₂, HCl and LiH. We have obtained the properties like mean energy, specific heat in constant volume, entropy and free energy. Also, we have calculated specific heat in constant pressure, enthalpy and Gibbs free energy of the molecules and compared our calculated data with experimental data. Our results show that there is a good agreement between them. We have determined average deviations of our results and experimental data.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.