Eletronic structure calculations applied to spectroscopic studies of some metal atoms

Thesis event information

Date and time of the thesis defence

Place of the thesis defence

Linnanmaa, auditorium IT115

Topic of the dissertation

Eletronic structure calculations applied to spectroscopic studies of some metal atoms

Doctoral candidate

Master of Science Juho Soronen

Faculty and unit

University of Oulu Graduate School, Faculty of Science, Nano and Molecular Systems Research Unit

Subject of study



Docent Sami Heinäsmäki, Aalto University


Professor Marko Huttula, University of Oulu

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Electron structure calculations provide information about the electronic structure of metal atoms

The fundamental study of the structure of the electron cloud surrounding the nuclei of individual atoms provides important information about the basic components of material structures. In the future, this information may be used for example in the technological development of compounds and materials containing these atoms. In addition, this research may be relevant in the future in understanding the molecular cycle of heavy metals and hence the effects of the predicted large-scale release of heavy metals (including mercury) predicted during the glacial melting.

The study used research methods in which ionising radiation was used to excite or remove individual electrons from the electron cloud of the target atom. The observation of the electronic transitions and decays resulting from the interaction between radiation and matter allowed the study of the structure and properties of the target atom.

In addition to traditional photoelectron spectrometry, the study made use of experimental data measured with a magnetic bottle time-of-flight electron spectrometer. This spectrometer is exceptional in its ability to detect almost all electrons emitted from the research sample. The high collection efficiency of the spectrometer, combined with the coincidence measurement method based on the simultaneous detection of multiple electrons from the same ionisation event, allows, for example, the study of processes where multiple electrons is emitted or have a low probability of occurrence.

The research in this thesis mainly focused on the theoretical modeling of the electronic structure of atoms and on the interpretation of the electronic transitions and the binding energy structure of the electrons in atoms observed in experimental data using the results obtained from theoretical modeling. The study compared the electron spectra of multiply ionized mercury and potassium atoms measured by the multicoincidence technique with the theoretically calculated spectra, which provided better understanding the electron structure of these atoms. In addition, theoretical calculations showed that the lifetime widths observed in the experimental measurement data of the potassium atom are the result of electron-correlation interactions.
Last updated: 1.3.2023