Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
96 (1992), S. 7683-7695
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.462369
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