Published July 26, 2018
| Version v1
Journal article
A hundred-year-old experiment re-evaluated. Accurate ab initio Monte Carlo simulations of the melting of radon
- 1. The Centre for Advanced Study (CAS), Norwegian Academy of Science and Letters, Oslo (Norway)
- 2. The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Science, Massey University (Albany), Auckland (New Zealand)
Description
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. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
Availability note (English)
Available from: http://dx.doi.org/10.1002/anie.201803353Additional details
Identifiers
Publishing Information
- Journal Title
- Angewandte Chemie (International Edition)
- Journal Volume
- 57
- Journal Issue
- 31
- Journal Page Range
- p. 9961-9964
- ISSN
- 1433-7851
- CODEN
- ACIEF5
INIS
- Country of Publication
- Germany
- Country of Input or Organization
- Germany
- INIS RN
- 49070716
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- COMPUTER CALCULATIONS; MELTING POINTS; MONTE CARLO METHOD; RADON; SIMULATION; TEMPERATURE RANGE 0065-0273 K
- Descriptors DEC
- CALCULATION METHODS; ELEMENTS; FLUIDS; GASES; NONMETALS; PHYSICAL PROPERTIES; RARE GASES; TEMPERATURE RANGE; THERMODYNAMIC PROPERTIES; TRANSITION TEMPERATURE
Optional Information
- Notes
- With 5 figs., 59 refs.