Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 57, Issue 31, Pages 9961-9964Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201803353
Keywords
abinitio theory; bulk properties; melting processes; Monte Carlo simulations; radon
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Funding
- Marsden Fund of the Royal Society of New Zealand [MAU1409]
- Centre for Advanced Study at the Norwegian Academy of Science and Letters (Molecules in Extreme Environments Research Program)
- MacDiarmid Institute for Advanced Materials and Nanotechnology
- Alexander von Humboldt Foundation (Bonn, Germany)
- NeSI
- Ministry of Business, Innovation & Employment's Research Infrastructure programme
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State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the noble-gas element radon to determine its bulk properties including the solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 200(3) K and 200(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909.
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