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Equilibrium properties of transition-metal ion-argon clusters via simulated annealingThe geometrical structures of M(+) (Ar)n ions, with n = 1-14, have been studied by the minimization of a many-body potential surface with a simulated annealing procedure. The minimization method is justified for finite systems through the use of an information theory approach. It is carried out for eight potential-energy surfaces constructed with two- and three-body terms parametrized from experimental data and ab initio results. The potentials should be representative of clusters of argon atoms with first-row transition-metal monocations of varying size. The calculated geometries for M(+) = Co(+) and V(+) possess radial shells with small (ca. 4-8) first-shell coordination number. The inclusion of an ion-induced-dipole-ion-induced-dipole interaction between argon atoms raises the energy and generally lowers the symmetry of the cluster by promoting incomplete shell closure. Rotational constants as well as electric dipole and quadrupole moments are quoted for the Co(+) (Ar)n and V(+) (Ar)n predicted structures.
Document ID
19920056317
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Asher, Robert L.
(NASA Headquarters Washington, DC United States)
Micha, David A.
(NASA Headquarters Washington, DC United States)
Brucat, Philip J.
(Florida, University Gainesville, United States)
Date Acquired
August 15, 2013
Publication Date
May 15, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 96
Issue: 10 M
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A38941
Funding Number(s)
CONTRACT_GRANT: NGT-40015
CONTRACT_GRANT: NSF CHE-89-18925
CONTRACT_GRANT: NSF CHE-86-15334
Distribution Limits
Public
Copyright
Other

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