| 1. |
- Feifel, Raimund, et al.
(författare)
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Cationic double K-hole pre-edge states of CS2 and SF6
- 2017
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Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 7
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Tidskriftsartikel (refereegranskat)abstract
- Recent advances in X-ray instrumentation have made it possible to measure the spectra of an essentially unexplored class of electronic states associated with double inner-shell vacancies. Using the technique of single electron spectroscopy, spectra of states in CS2 and SF6 with a double hole in the K-shell and one electron exited to a normally unoccupied orbital have been obtained. The spectra are interpreted with the aid of a high-level theoretical model giving excellent agreement with the experiment. The results shed new light on the important distinction between direct and conjugate shake-up in a molecular context. In particular, systematic similarities and di erences between pre-edge states near single core holes investigated in X-ray absorption spectra and the corresponding states near double core holes studied here are brought out.
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| 2. |
- Andersson, Jonas, et al.
(författare)
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Auger decay of 4d inner-shell holes in atomic Hg leading to triple ionization
- 2017
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Ingår i: Physical Review A. - : AMER PHYSICAL SOC. - 2469-9926 .- 2469-9934. ; 96
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Tidskriftsartikel (refereegranskat)abstract
- Formation of triply ionized states upon the creation of 4d inner-shell holes in atomic Hg is investigated by using synchrotron radiation of 730 eV photon energy and a versatile multielectron coincidence detection technique in combination with multiconfiguration Dirac-Fock calculations. By carefully selecting Coster-Kronig electrons detected only in coincidence with a 4d photoelectron, the Coster-Kronig spectrum has been extracted and the corresponding branching ratios of the 4d hole have been determined. The results are found to differ from previously established experimental ratios based on electron impact ionization but to agree now better with theory. We also present an Auger cascade analysis of pathways leading to triply ionized states of atomic Hg upon removal of a 4d inner-shell electron.
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| 3. |
- Eland, John H. D., 1941, et al.
(författare)
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Double Photoionisation Spectra of Molecules
- 2017
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Bok (övrigt vetenskapligt/konstnärligt)abstract
- This is the first ever compendium of double photoionisation spectra, covering some 70 of the most important small and medium sized molecules and thus providing an essential starting point for studies of the consequences of ionisation by high energy photons in both terrestrial and astrophysical environments. It also provides a complete non-mathematical description of all the phenomena and pathways involved in molecular double photoionisation. Most spectra are presented with identification of the electronic states and leading orbital configurations. The technique of magnetic bottle time-of-flight electron spectroscopy, used for all the spectra, is fully explained and compared with other techniques. For each molecule, the book gives full references to relevant work by complementary techniques and to theoretical calculations. Written in a clear non-mathematical style, this book is accessible to students as well as more experienced researchers. The authors have designed the layout for easy retrieval of any desired spectrum through the systematic organisation and ordering of the compounds and thorough indexing. As well as being a compendium of spectra, the book is a textbook covering all the known phenomenological aspects of molecular double photoionisation. The important phenomena are first mentioned in the introductory chapters, and are discussed in more detail in connection with the groups of molecules and individual cases where they are most relevant. The most useful spectra will be available in digital form for users.
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| 4. |
- Hult Roos, Andreas, et al.
(författare)
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Valence double ionization electron spectra of CH3F, CH3Cl and CH3I
- 2017
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Ingår i: Chemical Physics. - : Elsevier BV. - 0301-0104 .- 1873-4421. ; 491, s. 42-47
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Tidskriftsartikel (refereegranskat)abstract
- Valence double ionization electron spectra of the methyl fluoride, methyl chloride, and methyl iodide molecules have been recorded using a time-of-flight photoelectron-photoelectron coincidence technique. The spectra are interpreted by comparison with existing ionization data, Auger spectra, and theoretical calculations. The lowest double ionization energies have been found to be around 35.0 eV, 30.6 eV, and 26.67 eV for CH3F, CH3Cl and CH3I, respectively. These energies are also compared with the predictions and implications of an empirical rule for the lowest double ionization energy in molecules.
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| 5. |
- Valiev, Rashid R., et al.
(författare)
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Optimization of core–valence states of molecules
- 2017
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Ingår i: Molecular Physics. - : Taylor & Francis. - 0026-8976 .- 1362-3028. ; 115:1-2, s. 252-259
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Tidskriftsartikel (refereegranskat)abstract
- Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.
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