Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water

Balázs Hetényi, Filippo De Angelis, Paolo Giannozzi, Roberto Car

Research output: Contribution to journalArticle

139 Scopus citations

Abstract

The near-edge x-ray-absorption fine structure of H2O in the gas, hexagonal ice, and liquid phases were calculated using heuristic density functional based methods. It was demonstrated that the differences between the ice and water spectra could be rationalized in terms of the breaking of hydrogen bonds around the absorbing molecules. It was also demonstrated that the increase in pre-absorption feature from ice to water was due to the breaking of a donor hydrogen bond. It was found that approximately 19% of the hydrogen bonds were broken in the case of water.

Original languageEnglish (US)
Pages (from-to)8632-8637
Number of pages6
JournalJournal of Chemical Physics
Volume120
Issue number18
DOIs
StatePublished - May 8 2004

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water'. Together they form a unique fingerprint.

  • Cite this