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Title

Microscopic description of small doped 3He clusters through the Full-Configuration-Interaction Nuclear Orbital approach: the (3He)N-Br2(X) case revisited

AuthorsLara Castells, María Pilar de ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID
Issue Date8-Feb-2010
CitationInternational Journal of Quantum Chemistry (2010)
AbstractWe have completed our previous study on small (3He)N-Br2(X) clusters [J. Chem. Phys. (Communication) 125, 221101 (2006)] by using larger one-particle basis sets and an enhanced implementation of the full-configuration-interaction nuclear orbital treatment to calculate ground and excited ``solvent" states of small doped $^{3}$He$_N$ clusters [J. Chem. Phys. {\bf 131}, 194101 (2009)]. Due to the inherent hard-core interaction problem owing to the strong He-He repulsive potential at short distances, very large one-particle basis sets are necessary to get converged results. Very similar results to those found for clusters with Cl$_{2}$($B$) as the dopant species have been found, owing more to the rather similar anisotropic T-shaped character of the used He-dopant potential energy surfaces than to the dominance of the He-dopant attractive interaction over the He-He one in both cases. The results of the numerical testing by modifying the strength of the He-He potential interaction provides further evidences into the microscopic interactions holding the clusters together.
URIhttp://hdl.handle.net/10261/21764
Appears in Collections:(CFMAC-IFF) Artículos




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