Vibrational spectra for an extended cosine hyperbolic type potential model

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Results in Chemistry Pub Date : 2025-03-01 Epub Date: 2025-02-13 DOI:10.1016/j.rechem.2025.102110
C.A. Onate , Ituen B. Okon , E.S. Eyube , E. Omugbe , E.S. William , A.D. Ahmed , E.P. Inyang
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Abstract

The radial Schrödinger equation is solved for an extension of a cosine hyperbolic type potential using the parametric Nikiforov-Uvarov method to obtain the energy equation and wave function. Using the condition of the diatomic molecular potential function, the screening parameter was calculated to suit the computations for different molecules. Numerical results are generated with three values of the potential parameter A for seven molecules. The calculated results with the three different values of A are compared with experimental results. The calculated results for all values of A are found to be in good agreement with the experimental results. However, the higher the value of A, the more disagreement between the calculated values and experimental data. This study shows that a non-molecular potential model reproduced experimental data even more than some molecular potential models.

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扩展余弦双曲型势模型的振动谱
采用参数化Nikiforov-Uvarov方法求解余弦双曲型势的扩展径向Schrödinger方程,得到能量方程和波函数。利用双原子分子势函数条件,计算出适合不同分子的筛选参数。用7个分子的3个电位参数A值生成了数值结果。将三种不同A值下的计算结果与实验结果进行了比较。所有A值的计算结果与实验结果吻合较好。但是,A值越高,计算值与实验数据的偏差越大。本研究表明,非分子势模型比某些分子势模型更能再现实验数据。
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来源期刊
Results in Chemistry
Results in Chemistry Chemistry-Chemistry (all)
CiteScore
2.70
自引率
8.70%
发文量
380
审稿时长
56 days
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