Breakdown of the molecular orbital picture for X-ray emission of water

被引：0

作者：

Cornetta, Lucas M. ^{[1
]}

Carravetta, Vincenzo ^{[2
]}

Tokushima, Takashi ^{[3
]}

Horikawa, Yuka ^{[4
,5
]}

Rubensson, Jan-Erik ^{[6
]}

Nordgren, Joseph ^{[6
]}

Agren, Hans ^{[6
]}

机构：

[1] Univ Sao Paulo, Inst Fis, Rua Matao 1731, BR-05508090 Sao Paulo, Brazil

[2] IPCF CNR, Via Moruzzi 1, I-56124 Pisa, Italy

[3] Lund Univ, MAX Lab 4, Box 118, SE-22100 Lund, Sweden

[4] Yamaguchi Univ, Grad Sch Sci & Technol Innovat, Yamaguchi, Japan

[5] RIKEN, SPring 8 Ctr, Sayo, Hyogo, Japan

[6] Uppsala Univ, Dept Phys & Astron, Div X Ray Photon Sci, Box 516, S-75120 Uppsala, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 855卷

基金：

瑞典研究理事会; 巴西圣保罗研究基金会;

关键词：

X-ray emission; Water; MO-breakdown; SPECTRA; PHOTOIONIZATION; SPECTROSCOPY; ENERGY;

D O I：

10.1016/j.cplett.2024.141583

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：

By measuring X-ray emission of the water molecule in liquid phase we establish a first example of Kshell X-ray emission spectra with strong breakdown of the molecular orbital picture. A complete splitting of the 2a1 1 peak into satellites is observed. A theoretical model with electronic configurations generated by coupled excitations/de-excitations, so-called semi-internal configuration interaction, captures the experimentally recorded features well. Differences with respect to the corresponding breakdown effect in ultraviolet photoelectron spectrum are highlighted. Molecular dynamics calculations indicate that solvent broadening can only make up for a small fraction of the width of the recorded 2a1 1 derived band.

引用

页数：5

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