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Let us consider a dimer made of two monomeric species with two orbitals: the doubly occupied HOMO, h i , and the empty LUMO, l i , where i = 1, 2 labels the monomer unit (see Figure 1). In the dimer, the 4 frontier orbitals can be represented as linear combinations of the HOMO and the LUMO of the monomer units 1 and 2 (Eq. (S-1)). In Eq. (S-1), the two(More)
A set of 42 molecules with N-F, O-F, N-Cl, P-F, and As-F bonds has been investigated in the search for potential bond anomalies, which lead to reverse bond length-bond strength (BLBS) relationships. The intrinsic strength of each bond investigated has been determined by the local stretching force constant obtained at the CCSD(T)/aug-cc-pVTZ level of theory.(More)
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