{"title":"伦纳德-琼斯电位与物理化学参数之间的关系","authors":"Yosra Ben Torkia, Abdelmottaleb Ben Lamine","doi":"10.1007/s10910-024-01598-5","DOIUrl":null,"url":null,"abstract":"<div><p>We developed in this paper the used methodology to describe the Lennard-Jones potential of two atoms in rare gas. In this treatment we supposed that one atom could be described by a harmonic oscillator. The interaction potential is developed at short and long ranges. The results showed that the obtained physico-chemical parameters such as the oscillator frequency, the atom mass, and the atom charge well reproduce the Lennard-Jones potential. Then the potential well depth and the effective equilibrium diameter are expressed in function of the oscillator frequency, the atom mass and charge.</p><h3>Graphical abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 6","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Relationship between Lennard-Jones potential and physico-chemical parameters\",\"authors\":\"Yosra Ben Torkia, Abdelmottaleb Ben Lamine\",\"doi\":\"10.1007/s10910-024-01598-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We developed in this paper the used methodology to describe the Lennard-Jones potential of two atoms in rare gas. In this treatment we supposed that one atom could be described by a harmonic oscillator. The interaction potential is developed at short and long ranges. The results showed that the obtained physico-chemical parameters such as the oscillator frequency, the atom mass, and the atom charge well reproduce the Lennard-Jones potential. Then the potential well depth and the effective equilibrium diameter are expressed in function of the oscillator frequency, the atom mass and charge.</p><h3>Graphical abstract</h3>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":648,\"journal\":{\"name\":\"Journal of Mathematical Chemistry\",\"volume\":\"62 6\",\"pages\":\"\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-04-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Mathematical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10910-024-01598-5\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-024-01598-5","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Relationship between Lennard-Jones potential and physico-chemical parameters
We developed in this paper the used methodology to describe the Lennard-Jones potential of two atoms in rare gas. In this treatment we supposed that one atom could be described by a harmonic oscillator. The interaction potential is developed at short and long ranges. The results showed that the obtained physico-chemical parameters such as the oscillator frequency, the atom mass, and the atom charge well reproduce the Lennard-Jones potential. Then the potential well depth and the effective equilibrium diameter are expressed in function of the oscillator frequency, the atom mass and charge.
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The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
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