Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS<sub>2</sub> and SF<sub>6</sub> – theoretical treatment and application to photoelectron recoil

Kukk, Edwin; Niskanen, Johannes; Travnikova, Oksana; Berholts, Marta; Kooser, Kuno; Peng, Dawei; Ismail, Iyas; Piancastelli, Maria Novella; Püttner, Ralph; Hergerhahn, Uwe; Simon, Marc

doi:10.1039/d4cp01463d

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01463d

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Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil

Edwin Kukk,

Johannes Niskanen,

Oksana Travnikova

et al.

Abstract: Photoelectron recoil is affected by orientational anisotropy of carbon disulfide molecules emitting high-energy S 2p photoelectrons, due to the effects of molecular field splitting.

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X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

Mayer,

Handrich,

Picconi

et al. 2024

The Journal of Chemical Physics

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We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin–orbit splitting of 1.2 eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin–orbit splitting of 1.2 eV.

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X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

Mayer,

Handrich,

Picconi

et al. 2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

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Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil

Abstract: Photoelectron recoil is affected by orientational anisotropy of carbon disulfide molecules emitting high-energy S 2p photoelectrons, due to the effects of molecular field splitting.

Cited by 1 publication

References 47 publications

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

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Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS2 and SF6 – theoretical treatment and application to photoelectron recoil

Abstract: Photoelectron recoil is affected by orientational anisotropy of carbon disulfide molecules emitting high-energy S 2p photoelectrons, due to the effects of molecular field splitting.

Cited by 1 publication

References 47 publications

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

Contact Info

Product

Resources

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Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil