Theoretical calculation of the lower electronic states of the (MnF6)5− ion

Abstract Several electronic states from the 3d 6 and 3d 5 4s configurations of the octahedral (MnF 6 ) 5− ion have been analyzed by means of Hartree-Fock-Roothaan calculations at different values of the Mn + -F − distance. According to this calculation the 5 E g and 5 T 2g states coming from the d 6 - 5 D term of the isolated Mn + lie below the 7 A 1g coming from the d 5 s- 7 S free-ion ground state. The geometry and charge distribution of the 5 T 2g ground state are discussed and compared with those previously found for the isovalent (CrF 6 ) 5− ion. The lower d-d excitations of the (MnF 6 ) 5− system are also given.