i-DMFT法研究卤化氢HX（F, Cl, Br）的势能曲线。

IF 2.7 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-01-09 Epub Date: 2024-12-23 DOI:10.1021/acs.jpca.4c08229

Di Liu, Marinela Irimia, Jian Wang, Bing Yan

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引用次数: 0

摘要

在密度-矩阵泛函理论（i-DMFT）中，基于职业数的信息熵在描述电子相关性方面起着核心作用。中国生物医学工程学报，2016,32(1):391 - 391。本文应用i-DMFT方法预测了卤化氢：HF、HCl和HBr的势能曲线、平衡键长和谐波振动频率。结果与其他理论计算和实验光谱数据进行了比较。

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Potential Energy Curves of Hydrogen Halides HX(F, Cl, Br) with the i-DMFT Method.

The information entropy based on the occupation numbers has been found to play a central role in a description of electron correlation within the density-matrix functional theory [i-DMFT, see Phys. Rev. Lett. 2022, 128, 013001]. In this article, the i-DMFT method is applied to predict potential energy curves, equilibrium bond lengths, and harmonic vibrational frequencies for the hydrogen halides: HF, HCl, and HBr. The results are compared with other theoretical calculations and experimental spectroscopic data.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.