6533b82dfe1ef96bd129160e
RESEARCH PRODUCT
A diffusion Monte Carlo study of small para-Hydrogen clusters
Rafael GuardiolaJesús Navarrosubject
PhysicsPhysicsQC1-999FOS: Physical sciencesGeneral Physics and AstronomyFísica36.40.-cTime stepSpin isomers of hydrogenMolecular physicsmolecular clusterspara-hydrogen clusters67.40.db61.46.bcCluster (physics)Physics::Atomic and Molecular ClustersMoleculeDiffusion Monte CarloPhysics - Atomic and Molecular ClustersAtomic and Molecular Clusters (physics.atm-clus)Ground stateImportance samplingPath integral Monte Carlodescription
Abstract An improved Monte Carlo diffusion model is used to calculate the ground state energies and chemical potentials of parahydrogen clusters of three to forty molecules, using two different p-H2-p-H2 interactions. The improvement is due to three-body correlations in the importance sampling, to the time step adjustment and to a better estimation of statistical errors. In contrast to path-integral Monte Carlo results, this method predicts no magic clusters other than that with thirteen molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-09-28 |