Many-body effects in the X-ray absorption spectra of liquid water.

ABSTRACT: SignificanceIn X-ray absorption spectroscopy, an electron-hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isot

SUBMITTER: Tang F 

PROVIDER: S-EPMC9171919 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature