X-Ray Absorption Signatures of the Molecular Environment in Water and Ice
X-Ray Absorption Signatures of the Molecular Environment in Water and Ice
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the effects of temperature change in the liquid, are reproduced from configurations generated by ab initio molecular dynamics. The spectral difference between the solid and the liquid is due …