A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

M. P. de Lara Castells (1) , N. F. Aguirre (1) , Gerardo Delgado-Barrio (1) , Pablo Villarreal (1) , Alexander Mitrushchenkov (2)

1 IMAFF
2 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

An efficient full-configuration-interaction “nuclear orbital” treatment was developed as a benchmark quantum- chemistry-like method to calculate, ground and excited, fermionic “solvent” wave-functions and applied to 3HeN clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped 3HeN clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-3HeN clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl2(X)-(4He)N clusters, are also shown.

Mots clés: Full Configuration Interaction; quantum solvents; electronic structure; potential energy surfaces; weakly bounded clusters; He nanodroplets; microscopic superfluidity; Raman spectra

Domaines: Chimie théorique et/ou physique

M. P. de Lara Castells, N. F. Aguirre, Gerardo Delgado-Barrio, Pablo Villarreal, Alexander Mitrushchenkov. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters. AIP Conference Proceedings, 2015, 1642, pp.69. ⟨10.1063/1.4906632⟩. ⟨hal-01137340⟩