Actinide compounds and transition metal compounds play an important role in catalysis. To investigate the mechanisms of catalytic activity it is important to have information on the electronic structure of the catalysts, which can be analysed with the help of core spectroscopies. However, the interpretation of the observed spectra is not straightforward due to the complicated many-electron effects. Moreover, the effects of relativity cannot be neglected. We have recently developed an efficient method for the calculation of X-ray photoelectron and X-ray absorption spectra, where the treatment of relativistic effects is based on the normalized elimination of the small component, combined with the restricted active space state interaction approach, with atomic mean field integrals. A benchmark study for the 4f XPS of U5+ has shown that the method is capable of reproducing the results of full 4-component relativistic calculations with good accuracy.In this presentation the method will be used to calculate the 2p X-ray absorption spectra of small positively charged titanium clusters. Emphasis will be put on the changes in the spectra in going from Ti+ to Ti2+.

Core level spectra with the use of the normalized elimination of the small component method

244th National Meeting (2012)

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