Quntum chemical calculations of the spectroscopy of core electrons
The performance of X-ray spectroscopy techniques has been advanced by recent reviving in X-ray sources. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of rese...
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| Format: | Thesis (University of Nottingham only) |
| Language: | English |
| Published: |
2010
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| Online Access: | https://eprints.nottingham.ac.uk/11661/ |
| _version_ | 1848791328774684672 |
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| author | Asmuruf, Frans Augusthinus |
| author_facet | Asmuruf, Frans Augusthinus |
| author_sort | Asmuruf, Frans Augusthinus |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The performance of X-ray spectroscopy techniques has been advanced by recent reviving in X-ray sources. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of research. Theoretical calculations can often play an important role in the analysis and interpretation of experimental spectra. In this thesis, I report a recent developments in quantum chemical calculations of X-ray absorption spectra, focusing on the use of time-dependent density functional theory to study core excitations. The practical application of these calculations is illustrated with examples drawn from surface science,and the application of these methods to study X-ray emission spectroscopy is also explored. |
| first_indexed | 2025-11-14T18:26:46Z |
| format | Thesis (University of Nottingham only) |
| id | nottingham-11661 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T18:26:46Z |
| publishDate | 2010 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-116612025-02-28T13:19:03Z https://eprints.nottingham.ac.uk/11661/ Quntum chemical calculations of the spectroscopy of core electrons Asmuruf, Frans Augusthinus The performance of X-ray spectroscopy techniques has been advanced by recent reviving in X-ray sources. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of research. Theoretical calculations can often play an important role in the analysis and interpretation of experimental spectra. In this thesis, I report a recent developments in quantum chemical calculations of X-ray absorption spectra, focusing on the use of time-dependent density functional theory to study core excitations. The practical application of these calculations is illustrated with examples drawn from surface science,and the application of these methods to study X-ray emission spectroscopy is also explored. 2010-12-09 Thesis (University of Nottingham only) NonPeerReviewed application/pdf en arr https://eprints.nottingham.ac.uk/11661/1/Thesis.pdf Asmuruf, Frans Augusthinus (2010) Quntum chemical calculations of the spectroscopy of core electrons. PhD thesis, University of Nottingham. |
| spellingShingle | Asmuruf, Frans Augusthinus Quntum chemical calculations of the spectroscopy of core electrons |
| title | Quntum chemical calculations of the spectroscopy of core electrons |
| title_full | Quntum chemical calculations of the spectroscopy of core electrons |
| title_fullStr | Quntum chemical calculations of the spectroscopy of core electrons |
| title_full_unstemmed | Quntum chemical calculations of the spectroscopy of core electrons |
| title_short | Quntum chemical calculations of the spectroscopy of core electrons |
| title_sort | quntum chemical calculations of the spectroscopy of core electrons |
| url | https://eprints.nottingham.ac.uk/11661/ |