Molecular dynamics simulations of fine structure in oxygen K-edge x-ray emission spectra of liquid water and ice

Michael Odelius
Phys. Rev. B 79, 144204 – Published 16 April 2009

Abstract

X-ray emission (XE) spectroscopy has recently been taken as evidence for specific molecular structures in hydrogen bonded liquids. Experimentally derived and contradicting interpretations of the fine structure in the XE spectra of liquid water have been proposed in the literature. Here it is shown that all features of the XE spectra of liquid water can be explained based on ab initio molecular dynamics simulations by including core-hole excited-state dynamics. Future experiments are proposed which could discriminate between existing interpretations without relying on theory.

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  • Received 26 August 2008

DOI:https://doi.org/10.1103/PhysRevB.79.144204

©2009 American Physical Society

Authors & Affiliations

Michael Odelius

  • FYSIKUM, Stockholm University, Albanova, S-106 91 Stockholm, Sweden

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Issue

Vol. 79, Iss. 14 — 1 April 2009

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