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Condensed Matter > Other Condensed Matter

arXiv:1010.3198 (cond-mat)
[Submitted on 15 Oct 2010]

Title:First-principles approach to rotational-vibrational frequencies and infrared intensity for H$_2$ adsorbed in nanoporous materials

Authors:Lingzhu Kong, Yves J. Chabal, David C. Langreth
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Abstract:The absorption sites and the low-lying rotational and vibrational (RV) energy states for 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. The strengths and positions of lines in the complex spectra of RV transitions are in reasonable agreement with experiment, and in particular explain the experimentally mysteriously missing primary line for para hydrogen.
Subjects: Other Condensed Matter (cond-mat.other); Chemical Physics (physics.chem-ph)
Cite as: arXiv:1010.3198 [cond-mat.other]
  (or arXiv:1010.3198v1 [cond-mat.other] for this version)
  https://doi.org/10.48550/arXiv.1010.3198
Related DOI: https://doi.org/10.1103/PhysRevB.83.121402

Submission history

From: Lingzhu Kong [view email]
[v1] Fri, 15 Oct 2010 15:49:32 UTC (1,878 KB)
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