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

作者：De Lara Castells Maria Pilar; Villarreal Pablo; Delgado Barrio Gerardo; Mitrushchenkov Alexander O

来源：International Journal of Quantum Chemistry, 2011, 111(2): 406-415.

DOI：10.1002/qua.22627

• doped He clusters
• full-configuration-interaction
• quantum-chemistry-like

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.

• 出版日期2011-2