Fig. 3: "Bonding” and “anti-bonding” noncovalent many-body dispersion (MBD) eigenmodes in supramolecular dimers.
From: Second quantization of many-body dispersion interactions for chemical and biological systems
In the left panel a, the contribution of each MBD eigenmode to the interfragment MBD energy \({({V}_{{{{{{{{\rm{MBD}}}}}}}}})}_{{{{{{{{\mathcal{A}}}}}}}}{{{{{{{\mathcal{B}}}}}}}}}\) between the two monomers \({{{{{{{\mathcal{A}}}}}}}}\) and \({{{{{{{\mathcal{B}}}}}}}}\) for the same geometry of the C70@[8]–CPPA complex in Fig. 1 is reported vs. the single-excitation energy \(\hslash {\tilde{\omega }}_{k}\) (being \({\tilde{\omega }}_{k}\) the eigenfrequency of the kth mode) of the kth MBD mode. The blue dashed line indicates the most significant “bonding” noncovalent MBD mode, whereas the red dashed line indicates the corresponding most “anti-bonding” MBD mode. The insets represent the contributions of the most significant bonding and anti-bonding MBD modes to the interatomic MBD energy VMBD. In the right panel b, the analogous analysis is reported for the"tweezer” complex with 1,4-dicyanobenzene, dominated by dispersion interactions. All the energies are expressed in eV. Source data are provided as a Source Data file.
