DV-X alpha MO approach to ZnK-XANES spectra of zinc aqueous solution

The Discrete-Variational X alpha molecular orbital calculations have been c arried out for model clusters of Zn(II) ions in the aqueous solution. The c oordination structure affects the shape of the unoccupied partial density o f 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 fa irly consistent with experimental Zn K-XANES spectral shape. (1) The first maximum peak of PDOS is intense for hexacoordinated structure and its inten sity 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.