Hydration of Molecular Anions with Oxygen Sites - a Monte Carlo Study
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| 024 | 7 | 0 | |a 10.1524/zpch.218.6.749.33456 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zpch.218.6.749.33456 | ||
| 245 | 0 | 0 | |a Hydration of Molecular Anions with Oxygen Sites - a Monte Carlo Study |h [Elektronische Daten] |c [Hartmut Krienke, Georg Schmeer] |
| 520 | 3 | |a 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. | |
| 540 | |a © 2004 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Thermodynamics & statistical physics |2 nationallicence | |
| 690 | 7 | |a Laboratory techniques, experiments |2 nationallicence | |
| 690 | 7 | |a Physical chemistry |2 nationallicence | |
| 700 | 1 | |a Krienke |D Hartmut |4 aut | |
| 700 | 1 | |a Schmeer |D Georg |4 aut | |
| 773 | 0 | |t Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics |d Oldenbourg Wissenschaftsverlag GmbH |g 218/6/2004(2004-06-01), 749-764 |x 0942-9352 |q 218:6/2004<749 |1 2004 |2 218 |o zpch | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zpch.218.6.749.33456 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zpch.218.6.749.33456 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Krienke |D Hartmut |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Schmeer |D Georg |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics |d Oldenbourg Wissenschaftsverlag GmbH |g 218/6/2004(2004-06-01), 749-764 |x 0942-9352 |q 218:6/2004<749 |1 2004 |2 218 |o zpch | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||