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DTSTART;TZID="Pacific Time (US & Canada)":20260220T161000
DTEND;TZID="Pacific Time (US & Canada)":20260220T170000
SUMMARY:PChem Seminar – Brooke Bonar
LOCATION:Fulmer Hall
DESCRIPTION:Speaker: Brooke Bonar\n\nGroup: Peterson Group\n\nTitle: Dissociation Energies of the Actinide Halides AnX, An=Ac-Lr and X=F-I, Utilizing Relativistic Composite Coupled Cluster Approaches\n\nAbstract\n\nRelativistic coupled-cluster composite approaches are used to determine the bond dissociation energies (BDEs) of diatomic AnX (X=F, Cl, Br, I) with an expected accuracy of at least 3 kcal/mol, with the motivation of understanding actinide halide bond across the series. This work employes two variants of the Feller-Peterson-Dixon (FPD) 1-3 approach; scalar-based FPD and spinor based FPD. The primary difference between these approaches is the treatment of spin-orbit coupling (SOC), with the former employing a posteriori SOC contributions and the latter including SOC at the orbital level throughout all calculations. Both approaches include contributions associated with basis set incompleteness, outer-core correlation, quantum electrodynamics (QED), and Gaunt. In conjunction with work by Peterson and coworkers, 4 the BDEs determined in this work were used to tailor the ionic and covalent actinide halide bonding models first proposed by Gibson in 2022. 5 These refined models provide insight into the participation of 6d electrons in the actinide halide bond.\n\nReferences  \n\n1 D. Feller, K. A. Peterson, and D. A. Dixon, J. Chem. Phys. 129 (2008) 204105.\n\n2 D. Feller, K. A. Peterson, and D. A. Dixon, (Elsevier, 2012), pp. 1.\n\n3 D. Feller, K. A. Peterson, and D. A. Dixon, Mol. Phys. 110 (2012) 2381.\n\n4 T. T. Kawagoe, D. M. Merriles, M. D. Morse, and K. A. Peterson, J. Phys. Chem. A 129 (2025) 7842.\n\n5 J. K. Gibson, J. Phys. Chem. A 126 (2022) 272.
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