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Maurice R, Réal F, Gomes AS, et al. Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies. J Chem Phys. 2015;142(9):094305doi: 10.1063/1.4913738.
Maurice, R., Réal, F., Gomes, A. S., Vallet, V., Montavon, G., & Galland, N. (2015). Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies. The Journal of chemical physics, 142(9), 094305. https://doi.org/10.1063/1.4913738
Maurice, Rémi, et al. "Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies." The Journal of chemical physics vol. 142,9 (2015): 094305. doi: https://doi.org/10.1063/1.4913738
Maurice R, Réal F, Gomes AS, Vallet V, Montavon G, Galland N. Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies. J Chem Phys. 2015 Mar 07;142(9):094305. doi: 10.1063/1.4913738. PMID: 25747079.
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J Chem Phys. 2015 Mar 07;142(9):094305. doi: 10.1063/1.4913738.

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

The Journal of chemical physics

Rémi Maurice, Florent Réal, André Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, Nicolas Galland

Affiliations

  1. SUBATECH, CNRS UMR 6457, IN2P3/EMN Nantes/Université de Nantes, 4 rue Alfred Kastler, BP 20722, 44307 Nantes Cedex 3, France.
  2. Laboratoire PhLAM, CNRS UMR 8523, Université de Lille, 59655 Villeneuve d'Ascq Cedex, France.
  3. CEISAM, UMR CNRS 6230, Université de Nantes, 2 rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.

PMID: 25747079 DOI: 10.1063/1.4913738

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 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 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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