Benchmarking the performance of density-functional-based approaches on intermolecular interactions of Helium-water complexes

Synopsis The He-water systems remain relatively unexplored. As only under extreme conditions, noble gases can be made to react to produce compounds, we investigated the characteristics of the interaction among He atom and water ice channels or clathrate cavities from first-principles calculations. T...

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Published inJournal of physics. Conference series Vol. 875; no. 11; p. 102026
Main Authors Blanco de Paz, M., Arismendi Arrieta, D. J., Prosmiti, R.
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.07.2017
Subjects
Clathrates
First principles
Helium
Physics
Rare gases
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Summary:Synopsis The He-water systems remain relatively unexplored. As only under extreme conditions, noble gases can be made to react to produce compounds, we investigated the characteristics of the interaction among He atom and water ice channels or clathrate cavities from first-principles calculations. The ability of DFT-based methods to describe such weak interactions might lead to further insights on noble-gas inclusion compounds.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/875/11/102026