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The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied sigma-type orbitals

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Kolczewski,  Christine
Theory, Fritz Haber Institute, Max Planck Society;

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Viefhaus,  Jens
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Hermann,  Klaus
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Püttner, R., Kolczewski, C., Martins, M., Schlachter, A. S., Snell, G., Sant'Anna, M., et al. (2004). The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied sigma-type orbitals. Chemical Physics Letters, 393(4-6), 361-366. doi:10.1016/j.cplett.2004.06.053.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-0BFB-A
Abstract
High-resolution C 1s near edge X-ray absorption fine structure (NEXAFS) spectra of benzene and benzene-d(6) were measured and compared with the results of state-of-the-art density functional theory (DFT) calculations demonstrating excellent agreement. The spectrum below threshold is dominated by four resonances, each two of them with sigma and pi-type final-state orbitals. The pi-type resonances have been ascribed in previous work unanimously to antibonding valence orbitals while the character of the sigma-type resonances is still the subject of discussion. Based on the present theoretical results and the observed vibrational fine structures both sigma-type orbitals are assigned to be valence type with minor admixtures of Rydberg character.