Journal Article

PUBDB-2025-01501

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Valence photoelectron spectra of thiouracils in the gas phase

Mayer, D. (Corresponding author)Extern*DESY* ; Titov, E. (Corresponding author)Extern* ; Lever, F.Extern*DESY* ; Murillo Sánchez, M.Extern*XFEL.EU* ; Mehner, L. ; Walz, C. ; Bozek, J.Extern* ; Saalfrank, P. ; Guehr, M.Extern*XFEL.EU*DESY*

2025
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0279536  doi:10.3204/PUBDB-2025-01501

Abstract: We present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil, and 2,4-dithiouracil) for binding energies between 8 and 17 eV. The theoretical spectra were calculated using equation-of-motion coupled cluster theory for ionization potential combined with the time-independent double-harmonic adiabatic Hessian approach. For all three thiouracils, the first ionization potential is found between 8.4 and 8.7 eV, which is 1 eV lower than for the canonical nucleobase uracil. Ionization bands up to 12 eV show strong vibrational progressions and are well reproduced by the calculations. These bands are attributed to the ionization of (primarily) sulfur- and oxygen-localized valence molecular orbitals. For higher binding energies, the calculations indicate that nonadiabatic couplings are important for the interpretation of the photoelectron spectra.

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Contributing Institute(s):

1. FS-FLASH (FS-FLASH)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project G:(GEPRIS)445713302 - Untersuchung der Dynamik von Thionukleobasen mittels Abfrage an der Schwefel L-Kante (445713302) (445713302)
3. SFB 1636 B05 - Mechanismen photochemischer Reaktionen an metallischen Nanopartikeln (B05) (536025008) (536025008)
4. SFB 1636 A03 - Bindungsaktivierung und molekulare Dynamik an Metallnanopartikeln untersucht mittels Röntgenspektroskopie (A03) (535988987) (535988987)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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