Experimental and INDO/CI calculated gas phase C1s shake-up spectra of C6H6, C6H5OH, and C6H5CH2OH
- 15 February 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (4) , 2630-2636
- https://doi.org/10.1063/1.454043
Abstract
High resolution x‐ray excited (1487 eV photon energy) shake‐up spectra of C6H6, C6H5OH, and C6H5CH2OH are presented. A large number of new structures are observed and an interpretation is made, for the first π–π* shake‐up states, using INDO/CI calculations. The C1s shake‐up spectra of C6H6 and C6H5CH2OH are similar but differ substantially from the C6H5OH C1s shake‐up spectrum. This is explained as originating from the conjugation of the lone pair O2p orbitals in the latter case. It is also shown that the inelastic scattering excitations fall exactly under the shake‐up spectrum. This observation has important consequences for the assignment of shake‐up spectra from aromatic ring molecules in the solid phase.Keywords
This publication has 15 references indexed in Scilit:
- Observation of autoionizing resonances in core electron shakeup spectraPhysical Review Letters, 1987
- A high resolution multipurpose ESCA instrument with X-ray monochromatorNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 1984
- The core-hole excitation spectrum of benzene: A symmetry-adapted CNDO/S equivalent-core study including ‘‘spin-symmetry breaking’’ configurationsThe Journal of Chemical Physics, 1982
- Experimental and theoretical study of intense shake-up structures in the XPS spectra of nitrobenzenes and nitrosobenzenesChemical Physics, 1980
- An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. FerroceneJournal of the American Chemical Society, 1980
- An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chloridesTheoretical Chemistry Accounts, 1979
- A theoretical and experimental study of the carbon 1s shake-up structure of benzeneChemical Physics Letters, 1978
- An ESCA study of the electronic structure of solid benzene.Molecular Physics, 1977
- Satellite bands in the gas-phase x-ray photoelectron spectra of benzene and its mono-substituted derivativesChemical Physics Letters, 1975
- A high resolution ESCA instrument with X-ray monochromator for gases and solidsJournal of Electron Spectroscopy and Related Phenomena, 1973