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Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters
- Source :
- The Journal of Chemical Physics. 140:161103
- Publication Year :
- 2014
- Publisher :
- AIP Publishing, 2014.
-
Abstract
- 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.
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 140
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....f9933e923f97939a9e7c46d9e905d53d