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Title: 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 KrXe{sub 2} 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.
Authors:
; ;  [1]
  1. Physikalisch-Chemisches Institut, Theoretische Chemie, Universit├Ąt Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)
Publication Date:
OSTI Identifier:
22253014
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DECAY; ELECTRON TRANSFER; FRAGMENTATION; INCLUSIONS; IONIZATION; KRYPTON; L-S COUPLING; RELATIVISTIC RANGE; RELAXATION; STRESSES; XENON