A model calculation for studying the effects of electron transfer on shake-up satellites in transition-metal compounds

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Abstract
Shake-up satellites in the X-ray photoelectron spectra (XPS) of transition-metal compounds are calculated on the model system of four clusters forming a square. Each cluster has a completely filled bonding orbital and a half-filled antibonding orbital besides a core orbital, and a small electron-transfer between the antibonding orbitals of neighbouring clusters is taken into account. The result of the model calculation shows that spread in the distribution of the shake-up satellites is induced by the transfer when it is comparable to the shake-up matrix element, and that, when the shake-up matrix element is very small as compared with the Coulomb interaction between electrons, the satellite intensities become very small. It is pointed out that the transfer-induced broadening may be operative in the shake-up satellites associated with the 2p-XPS of transition-metal halides, and that a large reduction of the shake-up matrix element may be responsible for the absence of similar shake-up satellites in beta -NiS and beta -CoS.

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