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Theoretical Prediction of Thermal Properties of K2 Diatomic Molecule Using Generalized Mobius Square Potential
International Journal of Thermophysics ( IF 2.5 ) Pub Date : 2021-05-25 , DOI: 10.1007/s10765-021-02865-2
R. Khordad , A. Ghanbari

In the present paper, thermal properties of K2 diatomic molecule were theoretically investigated. To this goal, we have used the generalized Mobius square (GMS) potential and obtained the rotational–vibrational energy levels of the GMS potential analytically. The Schrödinger equation (SE) was solved by considering a Pekeris-type approximation framework and a suitable coordinate transformation. Using the calculated energy levels, we can analytically obtain the partition function and thereby thermal properties of the K2 molecule such as mean energy, entropy, enthalpy and etc. Comparison of our results with experimental data shows a good agreement. Our results reveal that the GMS potential is a suitable candidate to predict the thermal properties of the K2 molecule. We can use the model to predict thermal properties at the temperature ranges where there are no experimental results.



中文翻译:

用广义莫比乌斯平方势理论预测K2双原子分子的热性质

本文从理论上研究了K 2双原子分子的热性质。为此,我们使用了广义的莫比乌斯平方(GMS)势,并通过分析获得了GMS势的旋转振动能级。通过考虑Pekeris型逼近框架和合适的坐标变换来求解Schrödinger方程(SE)。使用计算出的能级,我们可以分析得出配分函数,从而获得K 2分子的热性质,例如平均能,熵,焓等。我们的结果与实验数据的比较显示出很好的一致性。我们的结果表明,GMS势是预测K 2热性质的合适候选者。分子。我们可以使用该模型预测没有实验结果的温度范围内的热性能。

更新日期:2021-05-26
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