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

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Coupling, A ν, of MOs to outermost buffer layer (eq ) for different buffers as a function of the buffer lattice parameter a lat and for the case of three buffer layers. Results are shown for a few low-lying MOs with few nodal surfaces and strong coupling and for the HOMO and LUMO. Observe that the coupling strengths to the HOMO and LUMO are multiplied by a factor 10, illustrating the weak coupling to these orbitals. For the 2-fold degenerate orbitals we show the coupling to one of the orbitals. The dotted straight lines are guides for the eye.