DV-Xα MO approach to Zn K-XANES spectra of zinc aqueous solution

Abstract

The Discrete-Variational Xα molecular orbital calculations have been carried out for model clusters of Zn(II) ions in the aqueous solution. The coordination structure affects the shape of the unoccupied partial density of states (PDOS) for Zn p-states, corresponding to the Zn K-absorption. The variation of the PDOS shape with change in the coordination structure is fairly consistent with experimental Zn K-XANES spectral shape. (1) The first maximum peak of PDOS is intense for hexacoordinated structure and its intensity decrease with a decrease in the coordination number. (2) The position of rising in the PDOS is also discussed with that of the experimental Zn K-XANES spectra.