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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

Abstract : 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
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Contributor : Alexander Mitrushchenkov <>
Submitted on : Tuesday, May 1, 2012 - 3:28:39 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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M. P. de Lara Castells, P. Villarreal, G. Delgado Barrio, Alexander Mitrushchenkov. 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. International Journal of Quantum Chemistry, Wiley, 2011, 111 (2), pp.406-415. ⟨10.1002/qua.22627⟩. ⟨hal-00692854⟩

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