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Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies

Abstract : The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin-orbit wave functions resulting from contracted spin-orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin-orbit coupling frameworks is assessed by benchmark studies of the spectroscopic constants with respect to either experimental data, or state-of-the-art fully relativis-tic correlated calculations. The I2, At2 , IO+, and AtO+ species are considered, and differences and similarities between the astatine and iodine elements are highlighted. In particular, we demonstrate that spin-orbit coupling weakens the covalent character of the bond in At2 even more than electron correlation, making the consideration of spin-orbit coupling compulsory for discussing chemical bonding in heavy (6p) main group element systems.
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Rémi Maurice, Florent Réal, Andre Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies. Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩. ⟨in2p3-01123856⟩

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