X-Ray diffraction above and below the transition temperature to superconductivity Tc are correlated using SCF-MOLECOLE computations that describe the CuO2 layer (fig. 1) in the field of 9 unit cells of YBa2Cu3O7. The MO symmetry, charge transfer and OAOB bond mobility are compared to the data using the highest occupiedmolecular orbitals, MO-i (HOMO=MO0) bases to construct the layer tight-binding extended state.
H. Sahibudeen, M. Navacerrada, and Juana Acrivos. "Theory and Experiments: SCF Calculations/XRD/Enhanced Scattering/PLD in YBCO7-d Nano Film" Del Amo, NATO, NSF, Dreyfus Senior Awards (2004).