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Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.
- Source :
-
Journal of Chemical Physics . 4/28/2014, Vol. 140 Issue 16, p161103-1-161103-4. 4p. 1 Diagram, 1 Graph. - Publication Year :
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 140
- Issue :
- 16
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 95862394
- Full Text :
- https://doi.org/10.1063/1.4873134