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Collective bosonic excitations in doped para -H2 clusters through the full-configuration-interaction nuclear orbital approach

AuthorsLara Castells, María Pilar de ; Mitrushchenkov, Alexander O.
Issue Date2011
CitationJournal of Physical Chemistry Letters 2: 2145-2151 (2011)
AbstractThe onset of collective rotational states as minima in the energy spectra of bosonic spin-less para-H2 (pH2) molecules confined in a belt around a molecular dopant is studied by analyzing excites states in (pH2)N-CO2 clusters (N ≥ 5). These minima result from a combined effect of a bosonic-symmetry-induced boundary periodic condition in cyclic arrangements of pH2 and the increasingly intensified hard-core of the effective pH2-pH2 interaction as N increases. The same also applies to doped 4He clusters in a contrast with the fermionic 3He case (N ≥ 4). The onset of the minima for pH2 and 4He marks a reversal in the apparent scaling of the rotational constant with N for the axial rotation around the dopant (from inversely proportional to proportional), whereas the 3He counterpart retains the regular dependence. The newly developed full-configuration-interaction nuclear orbital approach for bosons is presented here for the first time. © 2011 American Chemical Society.
Identifiersdoi: 10.1021/jz200801r
issn: 1948-7185
Appears in Collections:(CFMAC-IFF) Artículos
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