Further notes concerning the partial pair correlation functions of liquid (ambient) water

László Pusztai

Physica A: Statistical Mechanics and its Applications, 2002, vol. 314, issue 1, 514-520

Abstract: Methods for deriving partial pair correlation functions for liquid water are considered. It is argued that the one based on Reverse Monte Carlo modeling [Phys. Rev. B 60 (1999) 11851] is more suitable for the purpose than direct separation (of which the latter is based on the inversion of the coefficient matrix). It is demonstrated that although there are still formidable difficulties, the latest total neutron structure factor on pure H2O is probably the most reliable such data available on the substance.

Keywords: Water; Pair correlation function; Reverse Monte Carlo modeling (search for similar items in EconPapers)
Date: 2002
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:314:y:2002:i:1:p:514-520

DOI: 10.1016/S0378-4371(02)01166-4

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