Coupled Cluster Studies of Platinum-Actinide Interactions. Thermochemistry of PtAnOn+ (n = 0-2 and An = U, Np, Pu).

The Journal of Physical Chemistry. a
Rulin FengKirk A Peterson

Abstract

Accurate Pt-An bond dissociation enthalpies (BDEs) for PtAnOn+ (An = U, Np, Pu and n = 0-2) and the corresponding enthalpies for the Pt + OAnOn+ substitution reactions have been studied for the first time using an accurate composite coupled cluster approach. Analogous O-AnOn+ bond dissociation enthalpies are also presented. To make the study possible, new correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are developed and reported for Pt and Au, with accompanying benchmark calculations of their atomic ionization potentials to demonstrate the effectiveness of the new basis sets. For the charged PtAnOn+ species (n = 1, 2), a low-spin state (LSS) for which the Pt-An σ bond is doubly occupied is studied together with a high-spin state (HSS) obtained by unpairing the σ bond orbital and placing one electron into the An 5f shell. The relative energies of the two spin states have been compared and qualitatively assessed via natural population and natural bond analyses. The enthalpies for the Pt substitution reactions, i.e., Pt + OAnOn+ → PtAnOn+ + O, are calculated to range from about 14-62 kcal/mol, and the Pt-AnOn+ bond dissociation enthalpies rang...Continue Reading

References

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Feb 14, 2015·Chemical Reviews·Attila KovácsLaura Gagliardi
Feb 24, 2015·The Journal of Chemical Physics·Kirk A Peterson
Aug 9, 2016·The Journal of Chemical Physics·Qing Lu, Kirk A Peterson
Sep 3, 2017·The Journal of Chemical Physics·Rulin Feng, Kirk A Peterson
Apr 17, 2020·The Journal of Chemical Physics·Hans-Joachim WernerMarat Sibaev

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