TY - JOUR
T1 - Lattice dynamics and molecular rotations in solid hydrogen deuteride
T2 - Inelastic neutron scattering study
AU - Colognesi, D.
AU - Formisano, F.
AU - Ramirez-Cuesta, A. J.
AU - Ulivi, L.
PY - 2009/4/1
Y1 - 2009/4/1
N2 - In the present paper we report inelastic neutron scattering measurements on solid low-pressure hydrogen deuteride at three different temperatures (between 4.5 and 15.6 K) using the time-of-flight spectrometers BRISP at ILL (France) and TOSCA-II at ISIS, RAL (UK). The measured double-differential cross sections give access to the proton component of the HD self-inelastic structure factor. Processed BRISP data were employed to verify the applicability of the generalized Young and Koppel model to solid HD in our kinematic range and to obtain the mean-square displacement of the molecular centers of mass. In addition, a large broadening of the first two rotational peaks was observed. A reasonable result for the density of phonon states from TOSCA-II data has been obtained, although a rigorous extraction was not possible, due to the overlap among the various spectral components. The intensity loss in the extracted density of phonon states was interpreted as the effect the phonon-roton resonance in solid hydrogen deuteride. Finally the two Bose-corrected moments of the HD phonon spectrum, related to the molecular mean-square displacement and mean kinetic energy, were simulated through a path integral Monte Carlo code. The former quantity was compared to the mentioned experimental estimates.
AB - In the present paper we report inelastic neutron scattering measurements on solid low-pressure hydrogen deuteride at three different temperatures (between 4.5 and 15.6 K) using the time-of-flight spectrometers BRISP at ILL (France) and TOSCA-II at ISIS, RAL (UK). The measured double-differential cross sections give access to the proton component of the HD self-inelastic structure factor. Processed BRISP data were employed to verify the applicability of the generalized Young and Koppel model to solid HD in our kinematic range and to obtain the mean-square displacement of the molecular centers of mass. In addition, a large broadening of the first two rotational peaks was observed. A reasonable result for the density of phonon states from TOSCA-II data has been obtained, although a rigorous extraction was not possible, due to the overlap among the various spectral components. The intensity loss in the extracted density of phonon states was interpreted as the effect the phonon-roton resonance in solid hydrogen deuteride. Finally the two Bose-corrected moments of the HD phonon spectrum, related to the molecular mean-square displacement and mean kinetic energy, were simulated through a path integral Monte Carlo code. The former quantity was compared to the mentioned experimental estimates.
UR - http://www.scopus.com/inward/record.url?scp=66249114015&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.79.144307
DO - 10.1103/PhysRevB.79.144307
M3 - Article
AN - SCOPUS:66249114015
SN - 1098-0121
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 14
M1 - 144307
ER -