Charge transfer in the Cl-CO cluster induced by core ionization |
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Authors: | Kryzhevoi Nikolai V Dobrodey Nickolay V Cederbaum Lorenz S |
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Affiliation: | Theoretical Chemistry, Institute of Physical Chemistry at Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. nikolai.kryzhevoi@pci.uni-heidelberg.de |
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Abstract: | Ab initio calculations of core-ionization spectra of the anion-molecule Cl-CO cluster are performed. Particular attention is paid to the investigation of charge-transfer screening processes accompanying core ionization of the CO molecule in the cluster. The charge-transfer processes are very efficient and favored by the presence of a low-lying unoccupied pi* orbital in CO capable of accepting an electron from Cl-. The O1s(-1) and C1s(-1) core-ionization spectra are calculated and compared. Both reveal a breakdown of the quasiparticle picture of core ionization caused by the charge-transfer processes. Remarkable differences between these two spectra are found which manifest themselves in distinct intensity distributions in the prominent low-energy spectral bands. The underlying reason for these differences is elucidated and linked with the preference of the pi* orbital to localize mainly on carbon. Core-ionization spectra of anion-molecule clusters are very sensitive to the type of the molecule involved as the comparative analysis of the O1s(-1) core-ionization spectra of the Cl-CO and Cl-H(2)O clusters show. |
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