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Ab initio calculations show the drop in interaction energy with bond stretch ΔR can be fit to a common power n, in the functional form ΔR−n. This exponent is smaller for charged H-bonds, as compared to neutral systems, where n varies in the order pnicogen<chalcogen<halogen bond. The decay is slowest for the electrostatic term, followed by induction and then by dispersion. The halogen bond has...
The predictive capabilities of current ab initio approaches are tested in a benchmark study on the well known case of the Na3 ground state. This molecule is small enough to be treated with computationally demanding methods, but also shows an interesting interplay between Jahn–Teller-, spin-orbit-, rovibrational- and hyperfine-interactions. The necessary parameters for the effective Hamiltonian are...
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