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Title

A full-configuration interaction "nuclear orbital'' method to study doped 3He(N) clusters (N<=4)

AuthorsLara Castells, María Pilar de ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Mitrushchenkov, Alexander O.
KeywordsHelium neutral atoms
Atomic clusters
Configuration interactions
Binding energy
Molecular electronic states
Orbital calculations
[PACS] Electronic and magnetic properties of atomic and molecular clusters
[PACS] Electron correlation calculations for atoms and molecules
[PACS] Molecular ionization potentials, electron affinities, molecular core binding energy
Issue Date8-Dec-2006
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 125(22): 221101 (2006)
AbstractAn efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped 3He(N) clusters. The state of each He atom in a given cluster is described by a set of wave-functions which by extention of the quantum-chemistry notation are caller here "nuclear orbitals". The FCI treatment is applied to the calculation of binding energies and helium natural orbitals of 3He(N) ... Br2(X) complexes. In agreement with our previous calculations using a Hartree-Fock approach [Phys. Rev. Lett. 93, 053401 (2004)], in which the He–He interaction is modified at small distances to account for short-range correlation effects, the lowest-energy states of each multiplet are found to be very close in energy. The natural orbital analysis, in turn, indicates the adequacy of the "nuclear orbital" approach in these systems.
Description4 pages, 1 figure, 2 tables.-- PACS nrs.: 36.40.Cg; 31.25.-v; 33.15.Ry.
Publisher version (URL)http://dx.doi.org/10.1063/1.2403846
URIhttp://hdl.handle.net/10261/14516
DOI10.1063/1.2403846
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos




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