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An evolutionary algorithm was used to search for the low‐energy structures of Li+Arn and Li+Krn (n = 1 − 14). Two functions were used to describe the interaction potential at the CCSD(T)/aug‐cc‐pVQZ level of theory: one is based on a sum of all pair potentials, whereas the other includes three‐body interactions. In general, the global minimum structures are similar for both Li+Arn and Li+Krn. Modifications...
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