Auger spectra of thiouracils: Three molecules and four edges

This study presents a comprehensive investigation of the Auger spectra of three thionated uracils using a combination of theory and experiment. Non-resonant Auger spectra measured at the K-edges of carbon, nitrogen, and oxygen, as well as at the L2,3 edge of sulfur, are reported. Even though the final decay states (valence two-hole states) are the same for all edges, the resulting Auger spectra are strikingly different, highlighting the local nature of the Auger decay. Theoretical modeling, which employed a series of approaches incorporating varying levels of correlation and different treatments of the metastable states, provides a clear interpretation of the experimental spectra. The analysis highlights the crucial role of electron correlation, evident in both the density of the decay states and the spectra constructed using channel-specific partial decay widths, as well as the importance of spin-orbit coupling in shaping the L-edge spectra of thiouracils.

Authors

Institutions

Publication Details

Journal
The Journal of Chemical Physics
Published
2026-07-17
DOI
https://doi.org/10.1063/5.0339155
Primary Topic
DNA and Nucleic Acid Chemistry
Type
article
Field-Weighted Citation Impact
0.00

Funders

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Auger spectra of thiouracils: Three molecules and four edges

John D. Bozek, Florian Matz, Markus Gühr, Nayanthara K. Jayadev et al.
The Journal of Chemical Physics
DNA and Nucleic Acid Chemistry
article

Auger spectra of thiouracils: Three molecules and four edges

John D. Bozek, Florian Matz, Markus Gühr, Nayanthara K. Jayadev, Anna I. Krylov, Fabiano Lever, Thomas‐C. Jagau, Marta L. Murillo-Sánchez, Dennis Mayer, L. Mehner, C. Walz
article en

Abstract

This study presents a comprehensive investigation of the Auger spectra of three thionated uracils using a combination of theory and experiment. Non-resonant Auger spectra measured at the K-edges of carbon, nitrogen, and oxygen, as well as at the L2,3 edge of sulfur, are reported. Even though the final decay states (valence two-hole states) are the same for all edges, the resulting Auger spectra are strikingly different, highlighting the local nature of the Auger decay. Theoretical modeling, which employed a series of approaches incorporating varying levels of correlation and different treatments of the metastable states, provides a clear interpretation of the experimental spectra. The analysis highlights the crucial role of electron correlation, evident in both the density of the decay states and the spectra constructed using channel-specific partial decay widths, as well as the importance of spin-orbit coupling in shaping the L-edge spectra of thiouracils.

The Journal of Chemical PhysicsVol. 165(3)
University of Southern California (US), Universität Hamburg (DE), University of Potsdam (DE), Synchrotron soleil (FR), Deutsches Elektronen-Synchrotron DESY (DE), Max Planck Institute for Nuclear Physics (DE), HAW Hamburg (DE), KU Leuven (BE)
National Science Foundation, Deutsche Forschungsgemeinschaft, Volkswagen Foundation, Berlin Center for Machine Learning
Clean water and sanitation
Openalex Percentile: Top 14%
DNA and Nucleic Acid Chemistry
DOISourceOpenAlex
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.