{"title":"线性三原子分子热力学性质的理论模型","authors":"E.S. Eyube , C.R. Makasson , E. Omugbe , H.S. Bayel , E.P. Inyang , A.M. Tahir , C.A. Onate","doi":"10.1016/j.cplett.2025.141918","DOIUrl":null,"url":null,"abstract":"<div><div>Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF<sub>2</sub>, CNC, COS, and MgCl<sub>2</sub>. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141918"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical models for the thermodynamic properties of linear triatomic molecules\",\"authors\":\"E.S. Eyube , C.R. Makasson , E. Omugbe , H.S. Bayel , E.P. Inyang , A.M. Tahir , C.A. Onate\",\"doi\":\"10.1016/j.cplett.2025.141918\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF<sub>2</sub>, CNC, COS, and MgCl<sub>2</sub>. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"864 \",\"pages\":\"Article 141918\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425000582\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/1/26 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425000582","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/26 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical models for the thermodynamic properties of linear triatomic molecules
Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF2, CNC, COS, and MgCl2. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.