caa a22 4500 378924850 CHVBK 20180305123614.0 cr unu---uuuuu 161128e20040601xx s 000 0 eng 10.1524/zpch.218.6.749.33456 doi (NATIONALLICENCE)gruyter-10.1524/zpch.218.6.749.33456 Hydration of Molecular Anions with Oxygen Sites - a Monte Carlo Study [Elektronische Daten] [Hartmut Krienke, Georg Schmeer] Equilibrium properties of molecular model water (in pure phase and in electrolyte solutions) are calculated with the help of spatial pair correlation functions, starting from classical molecular pair interactions. Simulations were performed for a new simple water model derived from combined quantum-mechanical and statistical calculations in a SCF/SSOZ scheme. Ion hydration of molecular anions with oxygen sites such as nitrate and perchlorate ions is of special interest when compared with hydration structures of spherical atomic anions like the halide ions. The water structure around the different solutes, and their influence on solution properties, is discussed. © 2004 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Krienke Hartmut aut Schmeer Georg aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 749-764 0942-9352 218:6/2004<749 2004 218 zpch https://doi.org/10.1524/zpch.218.6.749.33456 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.218.6.749.33456 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Krienke Hartmut aut NATIONALLICENCE 700 1- Schmeer Georg aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 749-764 0942-9352 218:6/2004<749 2004 218 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter