Eric Baxter

MO calculations on extended clusters of YBa2Cu3O7

Molecular orbital studies of the electronic structure of bonding in Y Ba 2 Cu 8 O 26 + and Ba 2 Cu 8 O 26 − clusters of the high Tc superconductor, YBa 2 Cu 3 O 7 , have been carried out. The results show a distribution of single electrons and pairs over all occupied M.O.s. The single electrons are localized over O and Cu atoms in an approximate ratio of 19/4 respectively. An antiferromagnetic coupling of all spins to produce an open shell singlet state is anticipated