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Title

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

AuthorsLara Castells, María Pilar de ; Aguirre, Néstor F. ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Mitrushchenkov, Alexander O.
KeywordsFull Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He nanodroplets
Issue Date22-Jan-2015
PublisherAmerican Institute of Physics
CitationAIP Conference Proceedings 1642: 69- 80 (2015)
AbstractAn 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. © 2015 AIP Publishing
Description12 págs.; 2 figs.; PACS: 31.15.A, 31.15.bw, 31.15.ve, 31.15.vj, 31.50.Bc, 31.50.Df, 33.15.Fm, 33.20.Vq
Publisher version (URL)http://dx.doi.org/10.1063/1.4906632
URIhttp://hdl.handle.net/10261/134689
DOI10.1063/1.4906632
Identifiersdoi: 10.1063/1.4906632
issn: 1551-7616
Appears in Collections:(CFMAC-IFF) Artículos
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