Microscopic Description of Small Doped He-3 Clusters Through the Full-Configuration-Interaction Nuclear Orbital Approach: The (He-3)(N)-Br-2(X) Case Revisited
Résumé
We have completed our previous study on small (He-3)(N)-Br-2(X) clusters [de Lara-Castells et al., J Chem Phys (Communication) 2006, 125, 221101] 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 (HeN)-He-3 clusters [de Lara-Castells et al., J Chem Phys 2009, 131, 194101]. Because of 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 provide further evidences into the microscopic interactions holding the clusters together. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 406-415, 2011