Molecular study of an improved Wei energy potential for the halogens and gallium halides

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-09-02 DOI:10.1016/j.chemphys.2024.112440

C.A. Onate , I.B. Okon , U.E. Vincent , E. Omugbe , E.S. Eyube , J.P. Araujo

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Abstract

An improved Wei potential energy function as a molecular potential model has not been widely reported probably due to its physical structure. In this study, the Feinberg–Horodecki (FH) equation is examined for the improved Wei energy potential function. To validate the calculations, the Feinberg–Horodecki equation is transformed into an energy equation by putting $c = 1,$ and $P_{n} = E_{n} .$ Numerical results are generated for some molecules using the energy equation and the molecular spectroscopic constants for $λ = - 0.1, 0,$ and 0.1. The predicted results for the energy eigenvalues are compared with the experimental data for four halogen molecules and four gallium halides. The results revealed that the negative values of $λ$ do not produce values that align with the experimental data. It is also shown that the result obtained with $λ = 0$ reproduces a better result for the improved Wei potential energy function than the result obtained with $λ = 0.1 .$

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卤素和卤化镓的改进魏能势的分子研究

可能由于其物理结构的原因，作为分子势能模型的改进魏势能函数尚未被广泛报道。在本研究中，对改进的 Wei 势能函数的 Feinberg-Horodecki (FH) 方程进行了研究。为了验证计算结果，将 c=1 和 Pn=En 将费恩伯格-霍罗德茨基方程转化为能量方程。利用能量方程和 λ=-0.1,0 和 0.1 时的分子光谱常数，为一些分子生成了数值结果。能量特征值的预测结果与四种卤素分子和四种卤化镓的实验数据进行了比较。结果显示，λ 的负值产生的值与实验数据不一致。结果还表明，与 λ=0.1 时的结果相比，λ=0 时的结果能更好地再现改进的魏势能函数。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.