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Theoretical prediction of thermodynamic properties of N2 and CO using pseudo harmonic and Mie-type potentials
Chemical Physics ( IF 2.3 ) Pub Date : 2020-02-29 , DOI: 10.1016/j.chemphys.2020.110732
A. Ghanbari , R. Khordad

In this work, thermodynamic properties of nitrogen (N2) and carbon monoxide (CO) were theoretically predicted by using two potential models, pseudo harmonic and Mie-type. We have solved the Schrödinger equation for the potential models and obtained the analytical expressions for energy eigenvalues. Using the energy spectra, partition function and thermodynamic properties of N2 and CO were calculated. Examples of the thermodynamic properties are specific heat at constant pressure, entropy and enthalpy. According to the obtained results, it is found that there is good agreement between our theoretical results and experimental data.



中文翻译:

N 2和CO热力学性质的拟谐波和米氏势理论预测

在这项工作中,理论上通过使用伪谐波和Mie型两个电势模型预测了氮(N 2)和一氧化碳(CO)的热力学性质。我们已经解决了势能模型的Schrödinger方程,并获得了能量特征值的解析表达式。利用能谱,计算了N 2和CO的分配函数和热力学性质。热力学性质的例子是恒定压力下的比热,熵和焓。根据获得的结果,发现我们的理论结果和实验数据之间有很好的一致性。

更新日期:2020-03-02
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