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- W2044656489 abstract "Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying rotational and translational energy levels were calculated, based on the orientation and position dependent potential energy surface at the two binding sites. A consistent picture is obtained between the calculated rotational-translational transitions for different H$_2$ loadings and those measured by inelastic neutron scattering exciting the singlet to triplet (para to ortho) transition in H$_2$. The H$_2$ binding energy after zero point energy correction due to the rotational and translational motions is predicted to be $sim$100 meV in good agreement with the experimental value of $sim$90 meV." @default.
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- W2044656489 date "2009-08-27" @default.
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- W2044656489 title "Energetics and Dynamics of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mi mathvariant=bold>H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>Adsorbed in a Nanoporous Material at Low Temperature" @default.
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- W2044656489 doi "https://doi.org/10.1103/physrevlett.103.096103" @default.
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