Modelling of x-ray spectroscopies

X-ray absorption probe the electronic structure of the unoccupied states, and it is hence highly sensitive to molecular structure and as we have seen hydrogen-bonding which we have studied in liquid water and other systems.

The pre-edge features in the x-ray absorption spectrum of liquid water is due to a state which is localized around the water O-H groups not involved in hydrogen bonding. Water configurations with uncoordinated O-H groups may act as pre-existing traps for electron solvation.