Intermolecular interactions in solid benzene

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies...

The vibrational spectrum of solid ferrocene by inelastic neutron scattering

We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the...