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

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 H 2O is probably the most reliable such data available on the substance.