Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: a four-component relativistic treatment.

Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: a four-component relativistic treatment.
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由 Ar 和 Kr 组成的小团簇的电离光谱中可能的电子衰变通道:四分量相对论处理。

DOI:
10.1063/1.2952272
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发表时间:
2008
期刊:
The Journal of chemical physics
影响因子:
--
通讯作者:
Sascha Urbaczek
Sascha Urbaczek
中科院分区:
--
文献类型:
--
作者:
M. Pernpointner;N. Kryzhevoi;Sascha Urbaczek

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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.
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