Smits Odile R, Jerabek Paul, Pahl Elke, Schwerdtfeger Peter
The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Science, Massey University (Albany), 0632, Auckland, New Zealand.
The Centre for Advanced Study (CAS) at the, Norwegian Academy of Science and Letters, Drammensveien 78, 0271, Oslo, Norway.
Angew Chem Int Ed Engl. 2018 Jul 26;57(31):9961-9964. doi: 10.1002/anie.201803353. Epub 2018 Jul 9.
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.
采用最先进的相对论耦合簇理论为稀有气体元素氡构建多体势，以确定其体相性质，包括通过并行回火蒙特卡罗模拟从体相直接采样或采用有限团簇方法来确定从固态到液态的相变。通过体相模拟和有限团簇值外推得到的计算熔点分别为200(3) K和200(6) K。这与经常被争论（但被广泛引用）且唯一可得的202 K值非常吻合，该值可追溯到1909年格雷和拉姆齐的测量。
