Valence band photoelectron spectra of [EMIM][BF4] ionic liquid vapor: Evidences of electronic relaxation
Valence band photoelectron spectra of [EMIM][BF4] ionic liquid vapor: Evidences of electronic relaxation
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DOI：
10.1016/j.molliq.2016.08.114
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发表时间：
2016-11-01
影响因子：
6
通讯作者：
Nommiste, E.
中科院分区：
文献类型：
--
作者：
Kuusik, I.;Tarkanovskaja, M.;Nommiste, E.
记录并分析了[EMIM][BF4]分子的实验紫外光电子能谱。UPS光谱中HOMO峰的低结合能尾部约为7.5 eV，与之前对液相HOMO- lumo间隙的估计一致。这些气相光谱揭示了这种常见离子液体分子电子结构的详细信息，并可以与密度泛函理论（DFT）和Moller-Plesset微扰理论（MP2）等从头计算方法进行比较。从头计算能够解释光谱中的大部分特征。(C) 2016 Elsevier B.V.版权所有
Experimental ultraviolet photoelectron spectra of [EMIM][BF4] molecules were recorded and analyzed. The low binding energy tail of the HOMO peak in the UPS spectrum is about 7.5 eV, in agreement with previous estimations of the liquid phase HOMO-LUMO gap. These gas-phase spectra reveal detailed information about the electronic structure of the molecules of this common ionic liquid and enable comparison with ab initio calculation methods like density functional theory (DFT) and Moller-Plesset perturbation theory (MP2). The ab initio calculations are able to explain most of the features in the spectra. (C) 2016 Elsevier B.V. All rights reserved.