Ahmed A D, Eyube E S, Omugbe E, Onate C A, Timtere P
Department of Physics, Faculty of Physical Sciences, Modibbo Adama University, P.M.B. 2076, Yola, Adamawa State, Nigeria.
Department of Physics, University of Agriculture and Environmental Sciences, P.M.B. 1038, Umuagwo, Imo State, Nigeria.
Sci Rep. 2023 Nov 21;13(1):20386. doi: 10.1038/s41598-023-47235-0.
In this study, a diatomic molecule interacting potential such as the deformed Schiöberg oscillator (DSO) have been applied to diatomic systems. By solving the Schrödinger equation with the DSO, analytical equations for energy eigenvalues, molar entropy, molar enthalpy, molar Gibbs free energy and constant pressure molar heat capacity are obtained. The obtained equations were used to analyze the physical properties of diatomic molecules. With the aid of the DSO, the percentage average absolute deviation (PAAD) of computed data from the experimental data of the Li (2 Π), NaBr (X Σ), KBr (X Σ) and KRb (B Π) molecules are 1.3319%, 0.2108%, 0.2359% and 0.8841%, respectively. The PAAD values obtained by employing the equations of molar entropy, scaled molar enthalpy, scaled molar Gibbs free energy and isobaric molar heat capacity are 1.2919%, 1.5639%, 1.5957% and 2.4041%, respectively, from the experimental data of the KBr (X Σ) molecule. The results for the potential energies, bound-state energy spectra, and thermodynamic functions are in good agreement with the literature on diatomic molecules.
在本研究中，一种双原子分子相互作用势，如变形的舍贝里振子（DSO）已被应用于双原子体系。通过用DSO求解薛定谔方程，得到了能量本征值、摩尔熵、摩尔焓、摩尔吉布斯自由能和恒压摩尔热容的解析方程。所得方程用于分析双原子分子的物理性质。借助DSO，Li（2Π）、NaBr（XΣ）、KBr（XΣ）和KRb（BΠ）分子的计算数据与实验数据的平均绝对偏差百分比（PAAD）分别为1.3319%、0.2108%、0.2359%和0.8841%。根据KBr（XΣ）分子的实验数据，利用摩尔熵、标度化摩尔焓、标度化摩尔吉布斯自由能和等压摩尔热容方程得到的PAAD值分别为1.2919%、1.5639%、1.5957%和2.4041%。势能、束缚态能谱和热力学函数的结果与双原子分子的文献报道吻合良好。
