Theoretical analysis of inelastic neutron scattering in solid hydrogen

The inelastic-neutron-scattering cross section of (J=1) solid hydrogen is studied and the experimental data of Stein and co-workers analyzed. The rms displacement 〈u2〉12 is deduced from the data via different methods and mutually consistent values of order 0.65 Å are obtained. The enhancement of the cross section at the libron energy due to libron-phonon interactions is found to be the same, about 40% each for both one-and two-libron processes, in agreement with the neutron scattering data. The rms splitting at the libron-phonon crossovers is found to be about 1 cm-1, somewhat smaller than found by Mertens and Biem. A sum rule for the J=1 to J=0 cross section is given which relates the average energy of this transition to the orientational internal energy. Using high-temperature expansions and experimental data for the specific heat, we obtain a qualitative fit to the neutron scattering data in the orientationally disordered phase. In the ordered phase both the sum rule and a direct calculation indicate the existence of a libron sideband above the main J=1 to J=0 line having an intensity of 10% of the main line. The energy of the main line at zero temperature is calculated including (a) tipping corrections, (b) virtual excitations with J not conserved, and (c) modified zero-point energy. The value of the electrostatic quadrupole-quadrupole coupling constant deduced from the data of Stein and co-workers using this calculation is in agreement with that obtained from other experiments.