A procedure is proposed for deriving the partial pair correlation functions (PPCF’s) of liquid water from the experimental total structure factors, applying the reverse Monte Carlo modeling technique [R. L. McGreevy and L. Pusztai, Mol. Simul. 1, 359 (1988)]. The analyses of data on ambient liquid water lead to sets of PPCF’s which differ drastically from the most widely accepted set of Soper, Bruni, and Ricci [J. Chem. Phys. 106, 247 (1997)]. The most important difference is that the H-bonding distance is always bigger than suggested previously, at least by about 0.1 Å.
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jan 1 1999|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics