Model dependence of quantum isotope effects in liquid water
| Autor: | Gabriela S. Del Buono, Jurgen Schnitker, Peter J. Rossky |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
chemistry.chemical_classification
Intermolecular force General Physics and Astronomy Pair distribution function Quantum Hall effect Molecular physics Molecular dynamics chemistry Kinetic isotope effect Physical chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Quantum Inorganic compound |
| Zdroj: | The Journal of Chemical Physics. 95:3728-3737 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.460823 |
| Popis: | Path‐integral molecular‐dynamics simulations have been carried out for liquid water at room temperature using three different potential functions: ST2, SPC, and TIP4P. Quantum isotope effects on the liquid structure are computed in order to examine the dependence of these structural changes on the model used, and a comparison is made to corresponding measurements. The SPC model is found to be in excellent agreement with experimental results; for this model the oxygen–oxygen pair distribution function shows a change in shape and slight shift to smaller distance of the second‐neighbor peak when going from D2O to H2O. In contrast, the other two models both show a distinct outward shift of this peak. This difference between models can be attributed to subtle differences in the direct interaction energies of second‐nearest‐neighbor molecules. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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