A theoretical study on the selective oxygen K-edge soft X-ray emission spectroscopy of liquid acetic acid

被引：2

作者：

Nishida, Naohiro ^{[1
]}

Kanai, Seiji ^{[1
]}

Tokushima, Takashi ^{[2
]}

Horikawa, Yuka ^{[3
]}

Takahashi, Osamu ^{[4
]}

机构：

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

[2] RIKEN SPring 8 Ctr, Sayo, Hyogo 6795148, Japan

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 640卷

关键词：

TOTAL-ENERGY CALCULATIONS; MP2; ENERGY; BASIS-SETS; DYNAMICS; STORAGE;

D O I：

10.1016/j.cplett.2015.10.021

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have performed theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectra of liquid acetic acid at the oxygen K-edge (O-C=O, (1s) and O-OH,O-1s). Structure sampling of an acetic acid cluster model was performed from the ab initio molecular dynamics trajectory. Relative XES intensities for the core-hole excited state dynamics simulations were calculated using density functional theory. We found that the theoretical XES spectra reproduced well the experimental spectra and that these calculations gave us electronic and molecular structure information about liquid acetic acid. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：55 / 60

页数：6

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