Theory of electron distributions and⁶³Cu and¹⁷O nuclear quadrupole interactions in YBa₂Cu₃O₇ and YBa₂Cu₃O₆

Ab initio unrestricted Hartree-Fock Cluster investigations have been carried out on the electronic structures of the YBa₂Cu₃O₇ and YBa₂Cu₃O₆ systems. The results of these investigations provide satisfactory explanations of available⁶³Cu and¹⁷O nuclear quadrupole interaction data. The electron distributions obtained rule out the presence of Cu³⁺ ions and are supportive of the presence of Cu²⁺, Cu¹⁺, O^1- ions in the O₇ system and Cu²⁺, Cu¹⁺ and O^2- in the O₆ system with actual charges departing significantly from the formal charges, especially in the O₇ system, indicating the importance of covalency effects. Suggestions will be made regarding possible sources that can bridge the remaining gap between theoretical and experimental results for the nuclear quadrupole interaction parameters.