核燃料用气相有机磷溶剂的真空紫外光谱：二-（2-乙基-己基）磷酸

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-07-28 DOI:10.1016/j.chemphys.2025.112875

Tamaghna Maitra , Param Jeet Singh , Atanu Bhattacharya , Suman Das , K.K. Gorai , D.V. Udupa

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引用次数: 0

摘要

本文报道了一种重要的有机磷基溶剂DI（2-乙基己基）磷酸（简称D2EHPA）在室温下，在不同基压水平下，在130 ~ 190 nm波长范围内的真空紫外（VUV）光谱。实验光吸收光谱的分析进一步补充了理论分析，包括密度泛函理论和分子动力学模拟。理论分析证实了电子跃迁的性质是电荷转移型或电荷转移和局部激发型的混合。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Vacuum ultraviolet spectra of gas phase organophosphorus solvent for nuclear fuel applications: Di-(2-ethyl-hexyl) phosphoric acid

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Vacuum ultraviolet spectra of gas phase organophosphorus solvent for nuclear fuel applications: Di-(2-ethyl-hexyl) phosphoric acid

Vacuum ultraviolet (VUV) spectra of an important organophosphorus based solvent DI (2- Ethyl hexyl) phosphoric acid abbreviated as D2EHPA in the gaseous phase are reported within the wavelength range of 130–190 nm at different base pressure levels utilizing a synchrotron source at room temperature. The analysis of the experimental photo absorption spectra is further complemented with theoretical analysis comprising of density functional theory and molecular dynamics simulations. The theoretical analysis confirms the nature of electronic transitions to be of charge transfer type or a mixture of charge transfer and local excitation type.

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来源期刊

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.