改善了二原子分子的能量方程和热函数:一种一般化的分数导数方法
E S Eyube1, C R Makasson2, E Omugbe3
1Department of Physics, Faculty of Physical Sciences, Modibbo Adama University, P.M.B. 2076, Yola, Adamawa State, Nigeria. edwineyubes@mau.edu.ng.
Journal of molecular modeling
|November 27, 2024
概括
这项研究将分数参数引入二元原子分子振动能量模型,增强热力学计算并提高分子相互作用的预测精度. 新的模型为化学和材料科学应用提供了宝贵的见解.
科学领域:
- 量子化学 是一个量子化学.
- 分子光谱学 分子光谱学
- 热力学是一种热力学.
背景情况:
- 二原子分子表现出复杂的罗振动能量光谱,这对化学和材料科学至关重要.
- 现有的模型往往需要精细化,以便精确的分子相互作用分析.
- 分数参数提供了一种新的方法来提高这些模型的准确性.
研究的目的:
- 开发使用分数参数对二元原子分子的罗振动能量模型的分析表达式.
- 为各种二原子分子制定热力学模型 (赫尔姆霍尔茨自由能量,平均热能,,同位热容量).
- 评估振动能量和热力学性质的预测精度的提高.
主要方法:
- 用一种Tietz电位变量解决辐射施罗丁格方程.
- 采用广义分数尼基福罗夫-乌瓦罗夫 (GFNU) 方法.
- 使用Pekeris类型的近似对离心项和修改的Poisson序列对分区函数.
- 使用 MATLAB 软件进行计算.
主要成果:
- 纳入小数参数显著提高了对振动能量的预测精度,将CO的平均绝对偏差从0.5511%降低到0.2185%.
- 热力学模型成功地为二元原子分子制定,包括CO,Cs2,K2,Li2,Na2和NaK.
- 观察到赫尔姆霍尔茨自由能量线性下降,以及随着温度升高的热容量初始增加.
结论:
- 带有分数参数的拟议模型显示了对二元原子分子的增强精度和稳定性.
- 研究结果为材料表征和化学和工程中的分子过程优化提供了宝贵的见解.
- 结果与现有的理论预测和实验数据强烈一致,验证了模型的适用性.
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