Abstract
We calculated the 2s and 2p x-ray photoelectron spectroscopy (XPS) core-hole spectra of ${\mathrm{TiCl}}_{4}$ molecule by an ab initio two-hole--one-particle (2h1p) configuration-interaction (CI) method, using an extended basis set. The present calculation gives a good overall description of the spectra, except for the main (second) satellite whose energy separation is overestimated by about 4 eV. The first satellite line is due to the ligand [Cl(3p)] to metal [Ti(3d)] charge-transfer (CT) shakeup excitation, while the second one is the ligand [Cl(3p)] to metal [Ti(4s)] CT shakeup excitation rather than the excitonic intraligand excitation. The core relaxation is very modest, despite significant CT in the core ionized state. So the main-line state is the Koopmans state. A comparison with the results obtained by previous molecular orbital approaches and the Anderson impurity-Hamiltonian-model approach is made.
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