Hydrogen-Gas Migration through Clathrate Hydrate Cages

Escape! Electronic-structure calculations have been used to estimate the energy barriers to the migration of H2 guest molecules from the cages of the structure-II clathrate hydrate (see picture; H green, O red). The escape rates from the cages were calculated using an Arrhenius expression with a tunneling correction. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z700250_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.