Inner-shell X-ray absorption spectra of the cationic series NHy+ (y=0-3)

被引：21

作者：

Bari, Sadia ^{[1
]}

Inhester, Ludger ^{[2
,3
]}

Schubert, Kaja ^{[1
,4
]}

Mertens, Karolin ^{[4
]}

Schunck, Jan O. ^{[1
,4
]}

Doerner, Simon ^{[1
]}

Deinert, Sascha ^{[1
]}

Schwob, Lucas ^{[1
]}

Schippers, Stefan ^{[5
]}

Mueller, Alfred ^{[6
]}

Klumpp, Stephan ^{[1
]}

Martins, Michael ^{[4
]}

机构：

[1] Deutsch Elektronen Synchrotron DESY, Notkestr 85, D-22607 Hamburg, Germany

[2] DESY, Ctr Free Electron Laser Sci CFEL, Notkestr 85, D-22607 Hamburg, Germany

[3] Hamburg Ctr Ultrafast Imaging CUI, Luruper Chaussee 149, D-22761 Hamburg, Germany

[4] Univ Hamburg, Dept Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany

[5] Justus Liebig Univ Giessen, Phys Inst 1, Heinrich Buff Ring 16, D-35392 Giessen, Germany

[6] Justus Liebig Univ Giessen, Inst Atom & Mol Phys, Heinrich Buff Ring 16, D-35392 Giessen, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 30期

基金：

欧盟地平线“2020”;

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; NH3; PHOTOIONIZATION; PHOTOABSORPTION; SPECTROSCOPY; AMMONIA; EXCITATION; EMISSION; GLYCINE;

D O I：

10.1039/c9cp02864a

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：

Ion yields following X-ray absorption of the cationic series NHy+ (y = 0-3) were measured to identify the characteristic absorption resonances in the energy range of the atomic nitrogen K-edge. Significant changes in the position of the absorption resonances were observed depending on the number of hydrogen atoms bound to the central nitrogen atom. Configuration interaction (CI) calculations were performed to obtain line assignments in the frame of molecular group theory. To validate the calculations, our assignment for the atomic cation N+, measured as a reference, was compared with published theoretical and experimental data.

引用

页码：16505 / 16514

页数：10

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