{"title":"Computational investigation of magnetic field effect on thermal function of diatomic molecules with anharmonic oscillator potential","authors":"Ahmad Ghanbari","doi":"10.1016/j.comptc.2024.114991","DOIUrl":null,"url":null,"abstract":"<div><div>In the present study, I have investigated the magnetic field contributions on thermal properties of diatomic molecules such as H<sub>2</sub>, HCl and CO with isotropic oscillator plus inverse quadratic potential. To this end, I have solved the Schrödinger equation with the potential model in the presence of magnetic fields and have obtained bound states of the system via the Laplace transform approach. Applying the determined energy eigenvalues, I have computed the partition function and thermal function such as specific heat in constant pressure, Gibbs free energy and enthalpy in the presence of external magnetic field using Poisson summation formula. I have compared our results with experimental data and there is a good agreement between them. I have computed the average absolute deviations of specific heat in constant pressure, Gibbs free energy and enthalpy for diatomic molecules in the presence and absence of magnetic fields. All calculated average deviations are under 3 % that show our accuracy of computations. My results show that external magnetic fields have a significant influence on thermodynamic properties of diatomic molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114991"},"PeriodicalIF":3.0000,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005309","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In the present study, I have investigated the magnetic field contributions on thermal properties of diatomic molecules such as H2, HCl and CO with isotropic oscillator plus inverse quadratic potential. To this end, I have solved the Schrödinger equation with the potential model in the presence of magnetic fields and have obtained bound states of the system via the Laplace transform approach. Applying the determined energy eigenvalues, I have computed the partition function and thermal function such as specific heat in constant pressure, Gibbs free energy and enthalpy in the presence of external magnetic field using Poisson summation formula. I have compared our results with experimental data and there is a good agreement between them. I have computed the average absolute deviations of specific heat in constant pressure, Gibbs free energy and enthalpy for diatomic molecules in the presence and absence of magnetic fields. All calculated average deviations are under 3 % that show our accuracy of computations. My results show that external magnetic fields have a significant influence on thermodynamic properties of diatomic molecules.
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.
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