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          Institute: Fritz-Haber-Institut     Collection: Molecular Physics     Display Documents



  history
ID: 201547.0, Fritz-Haber-Institut / Molecular Physics
The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied sigma-type orbitals
Authors:Püttner, R.; Kolczewski, Christine; Martins, M.; Schlachter, A. S.; Snell, György; Sant'Anna, M.; Viefhaus, Jens; Hermann, Klaus; Kaindl, Günter
Language:English
Date of Publication (YYYY-MM-DD):2004-07-04
Title of Journal:Chemical Physics Letters
Journal Abbrev.:Chem. Phys. Lett.
Volume:393
Issue / Number:4-6
Start Page:361
End Page:366
Copyright:2004 Elsevier BV
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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.
Free Keywords:X-RAY-ABSORPTION; FINE-STRUCTURE; SHELL EXCITATION; SPECTROSCOPY; IONIZATION; MOLECULES; SYMMETRY; ENERGIES; WAVE
External Publication Status:published
Document Type:Article
Communicated by:Gerard Meijer
Affiliations:Fritz-Haber-Institut/Molecular Physics
Fritz-Haber-Institut/Theory
External Affiliations:Inst. f. Experimentalphysik, Freie Univ. Berlin, Germany; Dept. Phys., Western Michigan Univ., Kalamazoo, USA; Lawrence Berkeley Lab., Berkeley, USA
Identifiers:URL:http://www.sciencedirect.com/science?_ob=ArticleUR...
DOI:10.1016/j.cplett.2004.053
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