Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics

Shiga, Motoyuki   ; Thomsen, B.  ; Kimizuka, Hajime*

Inelastic neutron scattering spectra of hydrogen in palladium were calculated considering nuclear quantum effects at finite temperatures. A computational method combining semiclassical molecular dynamics based on path integrals and machine learning potentials was used. The calculated spectra agree well with the experimental spectra with respect to the positions and intensities of the peaks corresponding to the fundamental and first harmonic of the vibrational excitation of hydrogen atoms. Comparison with classical molecular dynamics shows that nuclear quantum effects play an essential role in the inelastic neutron scattering spectra.