Path-integral Monte Carlo studies of para-hydrogen clusters

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Abstract
Path‐integral Monte Carlo calculations have been used to study para‐hydrogen clusters, (p‐H2)N, with N=13, 19, 33, and 34. Particular attention has been given to the low temperature structures and their evolution with increasing temperature. The structures of these quantum clusters have a clear relationship to their classical counterparts. In particular, the core of the N=19, 33, and 34 clusters is bipyramidal, in constrast to that of the N=13 cluster, which is icosahedral. At T∼2 K, these clusters exhibit a large propensity for exchanging particles, even without explicitly including exchange permutations (Bose statistics). This behavior has its origin in the large zero‐point motion of the very weakly bound small p‐H2 clusters.

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