| Literature DB >> 29896841 |
Odile R Smits1,2, Paul Jerabek1,2, Elke Pahl1,2, Peter Schwerdtfeger1,2.
Abstract
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.Keywords: Monte Carlo simulations; ab initio theory; bulk properties; melting processes; radon
Year: 2018 PMID: 29896841 DOI: 10.1002/anie.201803353
Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN: 1433-7851 Impact factor: 15.336