Analyses of hydrogen local environments in metals and intermetallic compounds using inelastic neutron scattering calculations based on first-principles hydrogen adiabatic potentials.

This study re-evaluates the theoretical approach to analyzing inelastic neutron spectra of hydrogen-containing metals and intermetallic compounds. Previously, these analyses utilized hydrogen quantum nuclear states, modeled as solutions to the Schrödinger equation. The potential surfaces in these models were approximated from the total energies derived from first-principles electronic structure calculations.