par de Brouckère, Guy
Référence Bulletin des Sociétés chimiques belges, 76, 5-6, page (407-416)
Publication Publié, 1967
Article révisé par les pairs
Résumé : The electronic structure of the ion Ti(H2O)6 +++ has been studied by a self‐consistent Wolfsberg‐Helmholz method. The effect of the Coulomb repulsion between net charges of each atom has been included in the effective hamiltonian. The formal positive charge +3 is shared between the central atom and the ligands in such a way that the charge of Ti becomes of the order of one. The unpaired electron is in a molecular orbital Tg, whose main components are the 3d orbitals of Ti; in agreement with the crystal field theory. Copyright © 1967 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim