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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...
The potential energy surfaces (PES) of the Jahn–Teller distorted doublet 1 2 E′ (1B 2 /1A 1 ) ground state and 1 2 E″ (2B 1 /1A 2 ) excited state of alkali metal trimers (K 3 ,Rb 3 ) are studied with three high-level computational chemistry methods whose results are compared: single-reference coupled cluster, equation-of-motion coupled...
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