Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution.

  title={Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution.},
  author={Julie Champion and Mahamadou Seydou and Andr{\'e}a Sabati{\'e}-Gogova and {\'E}ric Renault and Gilles Montavon and Nicolas Galland},
  journal={Physical chemistry chemical physics : PCCP},
  volume={13 33},
A cost-effective computational methodology designed to study astatine (At) chemistry in aqueous solution has been established. It is based on two-component spin-orbit density functional theory calculations and solvation calculations using the conductor-like polarizable continuum model in conjunction with specific astatine cavities. Theoretical calculations are confronted with experimental data measured for complexation reactions between metallic forms of astatine (At(+) and AtO(+)) and… 

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