Calculation of Cu K-edge photoabsorption spectra using an extended continuum multiple scattered wave method

In this work we have used a Multiple Scattered Wave-Xα Extended Continuum method (MSW-Xα-EC) for studying the complete near-edge structure both below and above the ionization threshold. This one-electron theory is based on a muffin-tin approximation to the molecular potential. The extended continuum method permits the treatment of the bound final states of the photoelectron with continuum boundary conditions. In doing so, a much more expedient calculation of the near-edge structure is made possible, since the construction of a self-consistent potential is no longer necessary. Several molecular systems are investigated using the MSW-Xα-EC method