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RESEARCH PRODUCT
Excitation levels and magic numbers of small parahydrogen clusters (N⩽40)
J. NavarroR. Guardiolasubject
PhysicsAngular momentumPartition function (statistical mechanics)Excited statesFOS: Physical sciencesGeneral Physics and AstronomyMonte Carlo methodsSpin isomers of hydrogenMolecular physicsSpectral lineUNESCO::FÍSICA::Química físicaEnergy gapMolecular clustersExcited stateChemical potential ; Energy gap ; Excited states ; Molecular clusters ; Monte Carlo methodsCluster (physics)Diffusion Monte CarloPhysics - Atomic and Molecular ClustersPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Atomic and Molecular Clusters (physics.atm-clus)Chemical potentialExcitationdescription
The excitation energies of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 40 molecules. These clusters possess a very rich spectra, with angular momentum excitations arriving up to L=13 for the heavier ones. No regular pattern can be guessed in terms of the angular momenta and the size of the cluster. Clusters with N=13 and 36 are characterized by a peak in the chemical potential and a large energy gap of the first excited level, which indicate the magical character of these clusters. From the calculated excitation energies the partition function has been obtained, thus allowing for an estimate of thermal effects. An enhanced production is predicted for cluster sizes N=13, 31 and 36, in agreement with experiment.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 | The Journal of Chemical Physics |