Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters
In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
25 April 2014
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| In: |
The journal of chemical physics
Year: 2014, Volume: 140, Issue: 16 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4873134 |
| Online Access: | Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.4873134 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.4873134 
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| Author Notes: | J. Patrick Zobel, Nikolai V. Kryzhevoi, and Markus Pernpointner |
| Summary: | In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics. |
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| Item Description: | Gesehen am 04.09.2020 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4873134 |