Journal
PHYSICAL REVIEW B
Volume 77, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.224301
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Diffuse reflectance infrared spectroscopy is used to measure the quantum dynamics of molecular hydrogen adsorbed in the microporous material MOF-5. Low-temperature spectra reveal at least three distinct binding sites. The induced redshifts in the vibrational mode frequencies allow the estimation of site-specific binding energies ranging from 2.5 to 4 kJ/mol. Splittings in the rovibrational sidebands are consistent with the existing theories and indicate that H-2 is relatively freely rotating even at temperatures as low as 10 K. Ortho to para conversion of the adsorbed H-2 is observed to occur over the course of several hours. A translational sideband of 84 cm(-1) arises from the center-of-mass motion of H-2 at the primary adsorption site and indicates that the zero-point energy is a substantial fraction of the binding energy of this site.
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