Literature DB >> 29896841

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon.

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.
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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


  1 in total

1.  Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids.

Authors:  Jan-Michael Mewes; Paul Jerabek; Odile R Smits; Peter Schwerdtfeger
Journal:  Angew Chem Int Ed Engl       Date:  2019-08-28       Impact factor: 15.336

  1 in total

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