Inner-shell and double ionization potentials of aminophenol isomers.
- X-Ray Science Division
A comprehensive study of single and double core ionization potentials of the aminophenol molecule is reported. The role of relaxation, correlation, relativistic, and basis set effects in these potentials is clarified. Special attention is paid to the isomer dependence of the single and double core ionization potentials. Some of them are also compared with the respective values of the phenol and aniline molecules. It is shown that the core level single ionization potentials of the para-, meta-, and ortho-aminophenol molecules differ only slightly from each other, rendering these structural isomers challenging to distinguish for conventional x-ray photoelectron spectroscopy. In contrast, the energy needed to remove two core electrons from different atoms depends noticeably on the mutual arrangement and even on the relative orientations of the hydroxyl and amine groups. Together with the electrostatic repulsion between the two core holes, relaxation effects accompanying double core ionization play a crucial role here. The pronounced sensitivity of the double ionization potentials, therefore, enables a spectroscopic characterization of the electronic structure of aminophenol isomers by means of x-ray two-photon photoelectron spectroscopy.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1043152
- Report Number(s):
- ANL/XSD/JA-66590
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 135; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- ENGLISH
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X-Ray Two-Photon Photoelectron Spectroscopy: A Theoretical Study of Inner-Shell Spectra of the Organic Para-Aminophenol Molecule
Related Subjects
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AMINES
ANILINE
ATOMS
ELECTRONIC STRUCTURE
ELECTRONS
ELECTROSTATICS
IONIZATION
IONIZATION POTENTIAL
ISOMERS
ORGANIC COMPOUNDS
PHENOL
PHOTOELECTRON SPECTROSCOPY
RELAXATION
SENSITIVITY
SPECTRA
X-RAY PHOTOELECTRON SPECTROSCOPY