QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations.

  title={QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations.},
  author={Julien Pilm{\'e} and Eric Renault and Fadel Bassal and Mohamed Amaouch and Gilles Montavon and Nicolas Galland},
  journal={Journal of chemical theory and computation},
  volume={10 11},
Computational chemistry currently lacks ad hoc tools for probing the nature of chemical bonds in heavy and superheavy-atom systems where the consideration of spin-orbit coupling (SOC) effects is mandatory. We report an implementation of the Quantum Theory of Atoms-In-Molecules in the framework of two-component relativistic calculations. Used in conjunction with the topological analysis of the Electron Localization Function, we show for astatine (At) species that SOC significantly lowers At… CONTINUE READING
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