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Computing thermodynamic properties of the O2 and H2 molecules with multi-parameter exponential-type potential
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-06-04 , DOI: 10.1016/j.comptc.2020.112879
H. Bakhti , A. Diaf , M. Hachama

In this paper, we determine the vibrational partition function using improved energy spectrum obtained recently via the path integral formalism. Based on that, we compute the thermodynamic properties of the O2 and H2 molecules, for a multi-parameter exponential-type potential describing the internal vibration. We validate our results on the molecular entropy; the calculated values and the experimental data are in excellent agreement.



中文翻译:

计算具有多参数指数型势的O 2和H 2分子的热力学性质

在本文中,我们使用最近通过路径积分形式学获得的改进的能谱来确定振动分配函数。基于此,我们针对描述内部振动的多参数指数型电势,计算了O 2和H 2分子的热力学性质。我们验证了分子熵的结果;计算值与实验数据吻合良好。

更新日期:2020-06-19
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