Comment on “Relativistic spinless energies and thermodynamic properties of sodium dimer molecule”

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-11-28 DOI:10.1016/j.chemphys.2024.112535
Francisco M. Fernández
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Abstract

In this Comment we point out two incorrect results in a paper published recently in this journal. In the first place, the fact that the maximum number of vibrational energy levels is not a variable parameter of the model because it is determined by the potential-energy function and, in particular, by the dissociation energy. In the second place, we argue that the vibrational thermodynamic functions for an excited electronic state of a diatomic molecule are of no physical utility because any physical application requires the more relevant contribution of the lower electronic states to the canonical partition function. To illustrate this point we show the calculation of the equilibrium constant for the dimerization of sodium using only spectroscopic information about the ground electronic state. The theoretical expression agrees remarkably well with the available experimental data.
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对“钠二聚体分子的相对论性无自旋能和热力学性质”的评析
在这篇评论中,我们指出了最近发表在该杂志上的一篇论文中的两个不正确的结果。首先,振动能级的最大数目不是模型的可变参数,因为它是由势能函数决定的,特别是由解离能决定的。其次,我们认为双原子分子激发态的振动热力学函数没有物理效用,因为任何物理应用都需要低电子态对正则配分函数的更相关贡献。为了说明这一点,我们展示了仅使用有关基电子态的光谱信息计算钠二聚化的平衡常数。理论表达式与现有的实验数据非常吻合。
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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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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