线性三原子分子热力学性质的理论模型

IF 3.1 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-04-01 Epub Date: 2025-01-26 DOI:10.1016/j.cplett.2025.141918
E.S. Eyube , C.R. Makasson , E. Omugbe , H.S. Bayel , E.P. Inyang , A.M. Tahir , C.A. Onate
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引用次数: 0

摘要

利用改进的Manning-Rosen和谐振子势来模拟线性三原子分子的对称、不对称和简并弯曲振动模式,建立了基于系统配分函数的方程来评估焓、吉布斯自由能、等压热容和熵。这些公式被应用于评价线性三原子分子的热力学性质,如BeF2、CNC、COS和MgCl2。与大多数分子的实验数据相比,模型产生的平均百分比绝对偏差(APAD)小于1%。所得数据与已有的关于三原子分子的文献一致。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Theoretical models for the thermodynamic properties of linear triatomic molecules
Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF2, CNC, COS, and MgCl2. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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