A comparative study of analytical representations of potential energy curves for CO in its ground electronic state

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-06-03 DOI:10.1002/qua.27429
Judith P. Araújo, Isadora G. Lugão, Rafael P. Silva, Mariana P. Martins, Ituen B. Okon, Clement A. Onate
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Abstract

In this work, a comparative study of four functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Hulburt-Hirschfelder, followed by the Extended Rydberg potential function, ending with two of the most recent potentials presented in the literature for diatomic systems: the Araújo-Ballester potential and the Improved Extended Lennard-Jones potential. The chosen potentials have in common the fact that all their parameters are algebraically calculated, without any fitting procedure, and all of them have direct dependence on Dunham's parameters. The mathematical behavior of these functions for the short- and long-range regions is discussed. As study case, the diatomic system CO $$ \mathrm{CO} $$ in its ground electronic state was selected. To quantify the accuracy of the potential energy functions, the least-squares Z-test method, proposed by Murrell and Sorbie, is used. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials.

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一氧化碳基态电子势能曲线分析表述的比较研究
在这项工作中,对用于表示势能曲线(PEC)的四种函数形式进行了比较研究。起点是 Hulburt-Hirschfelder,其次是扩展雷德贝格势函数,最后是文献中最新提出的两种二原子系统势函数:Araújo-Ballester 势函数和改进的扩展伦纳德-琼斯势函数。所选势垒的共同点是,它们的所有参数都是通过代数计算得出的,不需要任何拟合过程,而且都直接依赖于杜纳姆参数。我们讨论了这些函数在短程和长程区域的数学行为。作为研究案例,选择了处于基态电子状态的二原子系统 CO $$ \mathrm{CO} $$。为了量化势能函数的准确性,采用了 Murrell 和 Sorbie 提出的最小二乘 Z 检验法。此外,还计算并比较了所有势能的主要光谱常数和振动能级。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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