JCPL 2011

M. P. de Lara-Castells* and A. O. Mitrushchenkov, Collective Bosonic Excitations in Doped para-H2 Clusters through the Full-Configuration-interaction, J. Phys. Chem. Letters 2, 2145-2151, (2011). DOI: 10.1021/jz200801r

 The 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.