非实证模型用于评估XY2形式的非线性三原子分子的热特性
E S Eyube1, D Yabwa2, C A Onate3
1Department of Physics, Faculty of Physical Sciences, Modibbo Adama University, P.M.B. 2076, Yola, Adamawa State, Nigeria. edwineyubes@mau.edu.ng.
Scientific reports
|October 1, 2025
概括
新的计算模型准确地预测了非线性多原子分子的热力学特性. 改进的Scarf电位和波器模型显示了Gibbs自由能量,和热容量计算的高精度.
科学领域:
- 计算化学计算化学
- 物理化学 物理化学
- 分子建模分子建模
背景情况:
- 精确模拟分子振动对于预测热力学性质至关重要.
- 现有的模型在描述非线性多原子系统时可能存在局限性.
- 热力学数据对于各种化学工程和材料科学应用是必不可少的.
研究的目的:
- 开发和验证用于模拟非线性多原子系统中的振动模式的计算模型.
- 预测关键的热力学特性,包括摩尔基布斯自由能量,,和热容量.
- 根据已确定的数据源和文献评估这些模型的准确性.
主要方法:
- 使用了改进的Scarf电位和波器模型.
- 来自系统分区函数的衍生模型.
- 应用于非线性多原子分子的模型:化 (AlCl2),二化 (BF2) 和二氧化硫 (SO2).
主要成果:
- 与NIST-JANAF数据相比,Gibbs自由能量和的平均百分比相对误差 (MPRE) 达到了≤0.09%.
- 获得的MPRE值为0.968% (AlCl2),1.035% (BF2) 和2.764% (SO2) 的热容量.
- 对非线性分子的模型预测和现有文献值之间显示出良好的一致性.
结论:
- 开发的计算模型为非线性多原子系统提供了热力学属性的准确预测.
- 改进的Scarf电位和波器方法为分子模拟提供了可靠的方法.
- 这些发现有助于推进复杂分子计算化学中的预测能力.
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