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Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted Pb2X2 molecules possess a doubly bridged butterfly geometry A like the parent system Pb2H2. The unusual geometry...
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