Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: a four-component relativistic treatment.
In this work single and double ionization spectra of the homo- and heteronuclear argon/krypton dimers and trimers are calculated by means of propagator methods where a four-component implementation was employed for the single ionizations. Scalar relativistic effects play only a minor role for the outer valence spectral structure, whereas spin-orbit coupling and electron correlation have to be treated adequately in order to reproduce the features correctly. Nonradiative decay mechanisms of subvalence vacancies in the argon and krypton dimers and trimers are discussed both for the interatomic Coulombic decay and the electron transfer mediated decay (ETMD). In the heteronuclear triatomic system which serves as a model for larger clusters, a possible ETMD process of the Ar 3s vacancy is found for the linear arrangement of the atoms. In the bent configuration the ETMD channel is closed.
Pernpointner
Markus
M
Theoretische Chemie, Universitat Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. markus.pernpointner@pci.uni-heidelberg.de
Kryzhevoi
Nikolai V
NV
Urbaczek
Sascha
S