Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity: HD in the small cage of structure II clathrate hydrate

► We have developed the quantum methodology for calculating accurate inelastic neutron scattering spectra of nanoconfined heteronuclear diatomic molecules. ► The computed INS spectra exhibit a uniquely high degree of realism and accuracy. ► The simulated INS spectra of HD molecule in the small clathrate hydrate cage are in excellent agreement with the experimental spectra.