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| - New and Unusual Bonding in Open Shell van der Waals Molecules Revealed by the HeavyAtom Effect: The Case of BAr
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| - Calculations are reported for the excited 14Π andC2Δ electronic states of BAr and the (nominally2s2p2) 4Pand 2D states of atomic boron. It was found necessaryto extend an augmented valence triple-zeta orbitalbasis set to correctly describe the C2Δ state. Thisenhancement is necessitated by the near degeneracy of thevalence 2s2p2 2D and Rydberg 2s23d2D electron configurations in atomic boron, both of whichare requiredto describe BAr C2Δ. Unexpectedly strong bonding inthe C2Δ state is found. This bonding is showntohave its root in a type of coordinate covalency, dative bonding, thatis sensitive to electron correlation effectsand is reflected in a large external heavy atom effect in thespin−orbit coupling of the 14Π and C2Δstates.
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