Fig. 3
From: Nuclear quantum dynamics of boric acid as probed by a thermal-to-epithermal neutron station
Comparison between a the experimental INS spectrum of the triclinic form (P-1) of the hydrogenous H311\(\hbox {BO}_{3}\) by Parker39 and b the theoretical spectra according to low-temperature HLD (0 K) and AIMD (10 K) simulations. The vertical bars above panel (a) mark the vibrational mode energies identified in previous IR studies: the upper row corresponds to Nitrogen matrix-isolated \(\hbox {B(OH)}_{3}\) molecules at 12 K25, and the lower row to the IR spectrum of crystalline BA at 77 K24. (c) Vibrational energy decomposition of the zone-centre modes according to the DFPT/PBE-TS \(\Gamma\)-point calculations. Each bar represents the percentage contribution from translational (black), rotational (red), and internal vibrational (blue) motions to a given mode.
