Skip to main content
. Author manuscript; available in PMC: 2021 Feb 16.
Published in final edited form as: Inorg Chem. 2020 Dec 23;60(2):555–559. doi: 10.1021/acs.inorgchem.0c03006

Figure 3.

Figure 3.

(a) Experimental NRVS data for low-energy (0–1000 cm−1) bands of samples 1-H and 1-D; (b) DFT 57Fe-PVDOS simulations for 1-H and 1-D; (c) DFT stick H(+H2)-PVDOS intensities in the three color-coded species of 1-H, weighted with their sample composition factors. The ×4 intensity insets in (a-b) display spectra >370 cm−1. Top: predicted atomic motions for selected normal modes of 1HH2 with H(+H2)-PVDOS>10%. Mode-to-band associations are highlighted by broken lines. Further figure details follow the legend of Figure 2.