Thermomagnetic Models for the Improved Rosen–Morse Oscillator

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-28 DOI:10.1002/qua.27463
A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia
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Abstract

This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+), respectively. These results align well with other heat capacity models in existing literature.

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改进型罗森-莫尔斯振荡器的热磁模型
本研究利用电磁场约束下的改进罗森-莫尔斯(IRM)势求解了径向薛定谔波方程(RSWE)。利用参数 Nikiforov-Uvarov 方法和 Pekeris 近似方法得出了能量特征值。然后根据纯振动能态方程推导出内部分配函数、等压摩尔热容公式和磁化模型。这些分析模型适用于几种纯物质,特别是 Br2 (X 1Σg+)、BrF (X 1Σ+)、ICl (X 1Σg+) 和 P2 (X 1Σg+) 分子。这些分子的能量特征值的数值近似值与它们的精确值非常接近。与 Br2 (X 1Σg+)、BrF (X 1Σ+)、ICl (X 1Σg+) 和 P2 (X 1Σg+) 的实验数据相比,等压摩尔热容表达式得出的平均绝对偏差百分比分别为 1.6585%、0.9162%、1.2193% 和 0.7232%。这些结果与现有文献中的其他热容量模型非常吻合。
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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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