用修正的移位莫尔斯势理论计算钠二聚体的热力学函数

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
U.S. Okorie, G.J. Rampho
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引用次数: 0

摘要

本文采用渐近迭代法和拉盖尔多项式来获得具有修正的移位莫尔斯势模型的薛定谔方程的等效解。钠二聚体的振动能量结果已通过数值方法给出,并将这些结果与现有文献中的实验数据进行了比较。在能量表达式的帮助下,利用欧拉-麦克劳林公式得到了二聚钠的分割函数和该势垒模型的其他热力学函数表达式。对于所考虑的各种振动量子数,热力学函数显示出与温度参数的高度相关性。二聚钠热力学函数的数值结果证明了这些结果的正确性。我们的结果也与文献中的现有结果一致,可作为进一步研究化学物理和光谱学的指导性参考。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Theoretical computation of thermodynamic functions of sodium dimer with modified shifted Morse potential

Theoretical computation of thermodynamic functions of sodium dimer with modified shifted Morse potential
In this article, the asymptotic iteration method and the Laguerre polynomials are employed to obtain the eigensolutions of the Schrödinger equation with modified shifted Morse potential model. Vibrational energy results for sodium dimer have been presented numerically and these results are compared with experimental data from available literatures. With the help of the energy expression, the partition function and other thermodynamic function expressions of this potential model for sodium dimer are obtained, using the Euler MacLaurin’s formula. For various vibrational quantum numbers considered, the thermodynamic functions show high level of dependence on the temperature parameter. These results are justified by the numerical results presented for the thermodynamic functions of sodium dimer. Our results also agree with the available results in literatures and can also serve as a guiding reference in further studies concerning chemical physics and spectroscopy.
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来源期刊
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.
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