Okorie Uduakobong S, Ikot Akpan N, Chukwuocha Ephraim O
Theoretical Physics Group, Department of Physics, University of Port Harcourt, P. M. B. 5323, Choba, Nigeria.
Department of Physics, University of South Africa, Florida 1710, Johannesburg, South Africa.
J Mol Model. 2020 Jul 4;26(8):195. doi: 10.1007/s00894-020-04449-7.
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.
通过将离解能和平衡键长作为显式参数，我们得到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已被用于模拟不同双原子氢化物的核间相互作用势曲线。此外，我们通过解析和数值方法获得了所选双原子氢化物的IGMSP模型的振转能谱。这是通过采用佩克里斯型近似方案和适当的坐标变换来求解薛定谔方程实现的。我们的结果与实验性的里德堡 - 克莱因 - 里斯（RKR）数据点以及莫尔斯势的结果进行了比较。我们计算了所选双原子氢化物的IGMSP相对于实验RKR数据点以及莫尔斯势的平均绝对百分比偏差。还讨论了包括振动和转动量子数在内的势参数对不同双原子氢化物振转能量的影响。这项研究已表明与双原子分子的热力学和热化学函数的研究高度相关。
