The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals
| Autor: | M. M. Sant’Anna, Christine Kolczewski, G. Snell, G. Kaindl, Ralph Püttner, Michael Martins, Jens Viefhaus, Alfred S. Schlachter, Klaus Hermann |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Valence (chemistry)
Chemistry General Physics and Astronomy Molecular orbital theory Antibonding molecular orbital Molecular physics XANES X-ray absorption fine structure symbols.namesake Atomic orbital Rydberg formula symbols Density functional theory Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Chemical Physics Letters. 393:361-366 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2004.06.053 |
| Popis: | 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 σ- and π-type final-state orbitals. The π-type resonances have been ascribed in previous work unanimously to antibonding valence orbitals while the character of the σ-type resonances is still the subject of discussion. Based on the present theoretical results and the observed vibrational fine structures both σ-type orbitals are assigned to be valence type with minor admixtures of Rydberg character. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect