Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 9, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4913738
Keywords
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Funding
- French National Agency for Research [ANR-2010-BLAN-0807]
- Investissements d'Avenir [ANR-11-EQPX-0004, ANR-11-LABX-0018-01, ANR-11-LABX-0005]
- Region Pays de la Loire (NUCSAN project)
- IDRIS-CNRS (Institut de Developpement et de Res sources en Informatique Scientifique du Centre National de la Recherche Scientifique) [71859]
- CCRT-CEA (Centre de Calcul et de Recherche Technologique) [2013-081859, 2014-081859]
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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 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 relativistic correlated calculations. The I-2, At-2, 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. (C) 2015 AIP Publishing LLC.
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