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Vibronic fine struc...
Vibronic fine structure in the nitrogen 1s photoelectron spectra of molecules from Franck-Condon simulations: Azines
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- Wei, Minrui (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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- Cheng, Xiao (författare)
- Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China, 230026 Hefei, China
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- Zhang, Lu (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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- Zhang, Jun-Rong (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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- Wang, Sheng-Yu (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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- Ge, Guoyan (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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- Tian, Guangjun (författare)
- Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, 066004 Qinhuangdao, China
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- Hua, Weijie (författare)
- MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, 210094 Nanjing, China
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(creator_code:org_t)
- 2022-08-23
- 2022
- Engelska.
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society (APS). - 2469-9926 .- 2469-9934. ; 106:2
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Vibronic coupling plays a pivotal role in molecular spectroscopy. We present a theoretical study on vibrationally resolved x-ray photoelectron spectra (XPS) of seven azines (CxHyNz; pyridine, three diazines, two triazines, and one tetrazine) at the nitrogen 1s edge, to explore the vibronic coupling effects as influenced by consecutive replacement of the CH group with a N atom. Franck-Condon simulations were performed with the Duschinsky rotation effect included, where the electronic structure was calculated by the density functional theory. Validations on pyrimidine show good agreement with the experiment, weak functional dependence, and weak mode mixing effect. We observed an evident blue shift in binding energies with the increasing number of N atoms in this series, together with molecule-dependent vibronic fine structures. These molecules have either C2v or Cs molecular symmetry at the optimized core-ionized geometries. Franck-Condon-active vibrational modes were identified to be low frequency (500–1650 cm−1), totally symmetric (A1 or A′), in-plane ring deformation modes. Core ionization on N∗ always leads to elongation of the N∗−N bond length, accompanied by an increase of the ∠C−N∗−X bond angle (X=C, N). Our study predicts accurate theoretical reference spectra for the azine family and provides useful information on the properties of the core-ionized states as influenced by the structural change of CH↔N replacement.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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