Collective Bosonic Excitations in Doped para-H(2) Clusters through the Full-Configuration-Interaction Nuclear Orbital Approach

International audienceThe onset of collective rotational states as minima in the energy spectra of bosonic spinless para-H(2) (pH(2)) molecules confined in a belt around a molecular dopant is studied by analyzing excites states in (pH(2))(N)-CO(2) dusters (N <= 5). These minima result from a combined effect of a bosonic-symmetry-induced boundary periodic condition in cyclic arrangements of pH(2) and the increasingly intensified hard-core of the effective pH(2)-pH(2) interaction as N increases. The same also applies to doped (4)He clusters in a contrast with the fermionic (3)He case (N <= 4). The onset of the minima for pH(2) and (4)He 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 (3)He counterpart retains the regular dependence. The newly developed full-configuration-interaction nuclear orbital approach for bosons is presented here for the first time

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

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. © 2011 American Chemical Society.This work has been partially supported by the CSIC-CM, DGICYT, and MICINN-CSIC Spanish grant nos. CCG08-CSIC/ESP-3680, FIS2010-18132, and 2007501004. The support of COST Action CM1002 (CODECS) and the program CONSOLIDER-INGENIO 2010 under grant CSD2009- 00038 is also acknowledged.Peer Reviewe

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

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. © 2011 American Chemical Society.This work has been partially supported by the CSIC-CM, DGICYT, and MICINN-CSIC Spanish grant nos. CCG08-CSIC/ESP-3680, FIS2010-18132, and 2007501004. The support of COST Action CM1002 (CODECS) and the program CONSOLIDER-INGENIO 2010 under grant CSD2009- 00038 is also acknowledged.Peer Reviewe