The electronic structure of TiCl: ligand field versus density functional calculations

Abstract

The electronic structures of titanium chloride and its cation have been analysed by means of both ligand field (LFT) and density functional (DFT) theories. Despite the discrepancy between the DFT and LFT concerning the assignment of the ground state of , an overall agreement is seen for TiCl. The observed ground state is found to result from our calculated ground state by a ionization process with an energy of .