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000626600 1001_ $$0P:(DE-H253)PIP1087484$$aMayer, Dennis$$b0$$eCorresponding author
000626600 245__ $$aValence photoelectron spectra of thiouracils in the gas phase
000626600 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2025
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000626600 520__ $$aWe present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil, and 2,4-dithiouracil) for binding energies between 8 and 17 eV. The theoretical spectra were calculated using equation-of-motion coupled cluster theory for ionization potential combined with the time-independent double-harmonic adiabatic Hessian approach. For all three thiouracils, the first ionization potential is found between 8.4 and 8.7 eV, which is 1 eV lower than for the canonical nucleobase uracil. Ionization bands up to 12 eV show strong vibrational progressions and are well reproduced by the calculations. These bands are attributed to the ionization of (primarily) sulfur- and oxygen-localized valence molecular orbitals. For higher binding energies, the calculations indicate that nonadiabatic couplings are important for the interpretation of the photoelectron spectra. 
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000626600 7001_ $$0P:(DE-H253)PIP1112360$$aTitov, Evgenii$$b1$$eCorresponding author
000626600 7001_ $$0P:(DE-H253)PIP1087654$$aLever, Fabiano$$b2
000626600 7001_ $$0P:(DE-H253)PIP1089452$$aMurillo Sánchez, Marta$$b3
000626600 7001_ $$0P:(DE-HGF)0$$aMehner, Lisa$$b4
000626600 7001_ $$0P:(DE-HGF)0$$aWalz, Constantin$$b5
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000626600 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/5.0279536$$p074301$$tThe journal of chemical physics$$v163$$x0021-9606$$y2025
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