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• W4312019612 abstract "We present a systematic study of electron-correlation and relativistic effects in diatomic molecular species of the heaviest halogen astatine (At) within relativistic single- and multireference coupled-cluster approaches and relativistic density functional theory. We establish revised reference ab initio data for the ground states of At2, HAt, AtAu, and AtO+ using a highly accurate relativistic effective core potential model and in-house basis sets developed for accurate modeling of molecules with large spin–orbit effects. Spin-dependent relativistic effects on chemical bonding in the ground state are comparable to the binding energy or even exceed it in At2. Electron-correlation effects near the equilibrium internuclear separation are mostly dynamical and can be adequately captured using single-reference CCSD(T). However, bond elongation in At2 and, especially, AtO+ results in rapid manifestation of its multireference character. While useful for evaluating the spin–orbit effects on the ground-state bonding and properties, the two-component density functional theory lacks predictive power, especially in combination with popular empirically adjusted exchange-correlation functionals. This drawback supports the necessity to develop new functionals for reliable quantum-chemical models of heavy-element compounds with strong relativistic effects." @default.
• W4312019612 created "2023-01-03" @default.
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• W4312019612 date "2022-12-20" @default.
• W4312019612 modified "2023-10-02" @default.
• W4312019612 title "Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine’s Small Molecules" @default.
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• W4312019612 doi "https://doi.org/10.1021/acs.jpca.2c06039" @default.
• W4312019612 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36538020" @default.
• W4312019612 hasPublicationYear "2022" @default.
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