Relationship between Lennard-Jones potential and physico-chemical parameters
IF 1.7
3区 化学
Q3 CHEMISTRY, MULTIDISCIPLINARY
引用次数: 0
Abstract
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.
Graphical abstract
伦纳德-琼斯电位与物理化学参数之间的关系
在这篇论文中，我们开发了用于描述稀有气体中两个原子的伦纳德-琼斯势的方法。在这种处理方法中，我们假定一个原子可以用谐波振荡器来描述。相互作用势在短距离和长距离上都有发展。结果表明，所获得的物理化学参数，如振荡器频率、原子质量和原子电荷都很好地再现了伦纳德-琼斯势。然后，用振荡器频率、原子质量和电荷的函数来表示势阱深度和有效平衡直径。
本文章由计算机程序翻译，如有差异，请以英文原文为准。
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来源期刊
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍：
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.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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