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First-principles approach to rotational-vibrational frequencies and infrared intensity for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>adsorbed in nanoporous materials
The absorption sites and the low-lying rotational and vibrational (RV) energy states for ${\mathrm{H}}_{2}$ adsorbed within a metal-organic framework are calculated via van der Waals density-functional theory. The induced dipole due to bond stretching is found to be accurately given by a first-principles-driven approximation using maximally localized Wannier function analysis. …