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

30th International Conference on Photonic, Electronic, and Atomic Collisions

Blanco De Paz, M.^1 ; Arismendi Arrieta, D.J.^1 ; Prosmiti, R.^1

Institute of Fundamental Physics (IFF-CSIC), Serrano 123, MADRID

28006, Spain^1

关键词: Density functionals;    Extreme conditions;    First-principles calculation;    Gas inclusions;    Intermolecular interactions;    Water complexes;    Water system;    Weak interactions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/875/11/102026/pdf
DOI  :  10.1088/1742-6596/875/11/102026

来源: IOP

【 摘 要 】

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.