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Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules.
Journal of Molecular Modeling ( IF 2.2 ) Pub Date : 2020-07-04 , DOI: 10.1007/s00894-020-04449-7
Uduakobong S Okorie 1 , Akpan N Ikot 1, 2 , Ephraim O Chukwuocha 1
Affiliation  

By employing the dissociation energy and equilibrium bond length as explicit parameters, we obtained the improved generalized Mobius square potential (IGMSP) model. We also defined the IGMSP parameters in terms of the molecular spectroscopic parameters. The IGMSP has been used to model inter-nuclear interaction potential curves for different diatomic hydrides. Furthermore, we have obtained the ro-vibrational energy spectra of the IGMSP model, both analytically and numerically for the selected diatomic hydrides. This was done by employing a Pekeris-type approximation scheme and an appropriate coordinate transformation to solve the Schrodinger equation. Our results have been compared with the experimental Rydberg-Klein-Rees (RKR) data points and the results of Morse potential. We calculated the mean absolute percentage deviation of IGMSP from the experimental RKR data points for the selected diatomic hydrides and that of Morse potential. The effects of the potential parameters, including the vibrational and rotational quantum numbers on the ro-vibrational energies for the different diatomic hydrides, have also been discussed. This study has shown to be highly relevant to the studies of thermodynamic and thermochemical functions of diatomic molecules.

中文翻译:

某些双原子氢化物分子的改进的广义莫比乌斯平方势(IGMSP)的近似能谱。

通过将解离能和平衡键长作为显式参数,我们获得了改进的广义莫比乌斯平方势(IGMSP)模型。我们还根据分子光谱参数定义了IGMSP参数。IGMSP已用于为不同的双原子氢化物建模核间相互作用电位曲线。此外,我们已经从分析和数值上获得了所选双原子氢化物的IGMSP模型的旋转振动能谱。这是通过采用Pekeris型逼近方案和适当的坐标变换来求解Schrodinger方程来完成的。我们的结果已与实验Rydberg-Klein-Rees(RKR)数据点和莫尔斯电势的结果进行了比较。我们从所选的双原子氢化物和莫尔斯电势的实验RKR数据点计算了IGMSP的平均绝对百分比偏差。还讨论了电势参数(包括振动和旋转量子数)对不同双原子氢化物的旋转振动能的影响。该研究表明与双原子分子的热力学和热化学功能的研究高度相关。
更新日期:2020-07-04
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