| Autor: |
Soroush Rasti, Elvar Örn Jónsson, Hannes Jónsson, Jörg Meyer |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Journal of Physical Chemistry Letters, 12(50), 11831-11836. American Chemical Society (ACS) |
| Popis: |
The anomalous volume isotope effect (VIE) of ice Ih is calculated and analyzed based on the quasi-harmonic approximation to account for nuclear quantum effects in the Helmholtz free energy. While a lot of recently developed polarizable many-body potential functions give a normal VIE contrary to experimental results, we find that one of them, MB-pol, yields the anomalous VIE in good agreement with the most recent high-resolution neutron diffraction measurements─better than DFT calculations. The short-range three-body terms in the MB-pol function, which are fitted to CCSD(T) calculations, are found to have a surprisingly large influence. A vibrational mode group decomposition of the zero-point pressure together with a hitherto unconsidered benchmark value for the intramolecular stretching modes of H |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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