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. 2025 Sep 10;5(6):599–608. doi: 10.1021/acsphyschemau.5c00049

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Coupling log­(Γν) [eq ] between an MO ν and the substrate-buffer system as a function of the energy ε of the coupling substrate states. Results are shown for the CuLiF, AuNaCl and AuRbI systems coupling to the HOMO, LUMO, the lowest π-state and a π-state about 5 eV above the LUMO.