XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions

被引：3

作者：

Nishida, Naohiro ^{[1
]}

Horikawa, Yuka ^{[2
,3
]}

Tokushima, Takashi ^{[3
]}

Takahashi, Osamu ^{[3
,4
]}

机构：

[1] Hiroshima Univ, Dept Chem, Higashihiroshima 7398526, Japan

[2] Yamaguchi Univ, Dept Phys & Informat Sci, Yamaguchi 7530841, Japan

[3] RIKEN SPring 8 Ctr, Sayo Cho, Sayo, Hyogo 6795148, Japan

[4] Hiroshima Univ, Inst Sustainable Sci & Dev, Higashihiroshima 7398526, Japan

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2017年 / 220卷

关键词：

Soft X-ray absorption spectroscopy; Soft X-ray emission spectroscopy; Carbonate ion; pH; DFT; DEPENDENCE; DYNAMICS; HEMIN;

D O I：

10.1016/j.elspec.2016.12.006

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：96 / 100

页数：5

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