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Intramolecular stretching vibrational states and frequency shifts of (H$_2$)$_2$ confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets
Journal article   Open access   Peer reviewed

Intramolecular stretching vibrational states and frequency shifts of (H$_2$)$_2$ confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Peter Felker, David Lauvergnat, Yohann Scribano, David Benoit and Zlatko Bačić
The Journal of Chemical Physics, Vol.151(12)
25/09/2019
DOI: https://doi.org/10.1063/1.5124051

Abstract

We report the results of calculations pertaining to the HH intramolecular stretching fundamentals of (p−H$_2$)$_2$ encapsulated in the large cage of structure II clathrate hydrate. The eight-dimensional (8D) quantum treatment assumes rotationless ($j = 0$) H$_2$ moieties and a rigid clathrate structure but is otherwise fully coupled.
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