Hydrogen Atom Position in Hydrated Iodide Anion from X-ray Absorption Near Edge Structure

Hydrogen atom position in the hydrated iodide anion complex is determined from X-ray Absorption Near Edge Structure (XANES) of an aqueous iodide solution at both the K- and L-edges. The spectra are compared with the theoretical ones calculated by using the FEFF method for several model geometries having hydrogen atoms at different positions. Satisfactory agreements are obtained from models with an almost linear alignment of iodine–hydrogen–oxygen atoms, indicating the capability of the XANES analysis when it is combined with the multiple scattering calculations as a method to detect the positions of hydrogen atoms in the first coordination sphere.