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Table-top X-ray spectroscopy of benzene radical cation

Epshtein, Michael, Scutelnic, Valeriu, Yang, Zheyue, Xue, Tian, Vidal, Marta L., Krylov, Anna I., Coriani, Sonia and Leone, Stephen R. 2020. Table-top X-ray spectroscopy of benzene radical cation. The Journal of Physical Chemistry A 124 (46) , pp. 9524-9531. 10.1021/acs.jpca.0c08736

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Abstract

Ultrafast table-top X-ray spectroscopy at the carbon K-edge is used to measure the X-ray spectral features of benzene radical cations (Bz+). The ground state of the cation is prepared selectively by two-photon ionization of neutral benzene, and the X-ray spectra are probed at early times after the ionization by transient absorption using X-rays produced by high harmonic generation (HHG). Bz+ is well-known to undergo Jahn–Teller distortion, leading to a lower symmetry and splitting of the π orbitals. Comparison of the X-ray absorption spectra of the neutral and the cation reveals a splitting of the two degenerate π* orbitals as well as an appearance of a new peak due to excitation to the partially occupied π-subshell. The π* orbital splitting of the cation, elucidated on the basis of high-level calculations in a companion theoretical paper [Vidal et al. J. Phys. Chem. A.http://dx.doi.org/10.1021/acs.jpca.0c08732], is discovered to be due to both the symmetry distortion and even more dominant spin coupling of the unpaired electron in the partially vacant π orbital (from ionization) with the unpaired electrons resulting from the transition from the 1sC core orbital to the fully vacant π* orbitals.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Chemical Society
ISSN: 1089-5639
Last Modified: 20 May 2021 15:45
URI: http://orca.cardiff.ac.uk/id/eprint/141364

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