Related Experiment Video
Updated: Mar 30, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations
Julien Pilmé1,2, Eric Renault3, Fadel Bassal3
1Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Université Paris 06, UMR 7616 , F-75005 Paris, France.
Abstract:
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 electronegativity and boosts its propensity to make charge-shift bonds. Relativistic spin-dependent effects are furthermore able to change some bonds from mainly covalent to charge-shift type. The implication of the disclosed features regarding the rationalization of the labeling protocols used in nuclear medicine for (211)At radioisotope nicely illustrates the potential of the introduced methodology for investigating the chemistry of (super)heavy elements.
Related Concept Videos
Quantitative Analysis
In quantitative analysis, two key measurements are made: the sample quantity and a property proportional to the amount of the analyte (the substance being analyzed). This forms the basis of the...
Reaction Quotient
The Quantum-Mechanical Model of an Atom
Calculation of First Law Quantities I
Mass Analyzers: Common Types
Qualitative Analysis
There are two main approaches to qualitative analysis:...
