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Description

We describe computational approaches to the elucidation of the quantal translational/rotational dynamics of entrapped molecular clusters. The particular focus is on dihydogen clusters entrapped in clathrate hydrate cages. We discuss nuclear-orbital/configuration-interaction methods applied to the dynamics of (H2)3 and of (H2)4 entrapped in the large cage of type-II clathrate hydrate. We also discuss an approach in which the correlated translation motion of the two H2 moieties in clathrate-entrapped (H2)2 is solved for first, the results of which are then used to build up a translation/rotational basis for the solution of the full dynamics of the entrapped (H2)2 cluster.