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Molecule-doped rare gas clusters: structure and stability of ArnNO(X2 Pi1/2, 3/2), n is less than or equal to 25, from new ab initio potential energy surfaces of ArNO

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High level ab initio calculations carried out for the 2A' and 2A'' states of ArNO(X2Pi) predict a crossing near the T-shape configuration, with the 2A' minimum being slightly deeper. Spin-orbit coupling is included through a model treatment and results in two potential energy surfaces with similar topologies, nearly parallel to each other and close to the averaged non-relativistic surface. These results are used to construct a DIM-like model for ArnNO clusters. The lowest energy cluster structures are found to resemble those for Arn+1 with NO lying in the surface. The set of major magic numbers (structures of pronounced stability) is also the same as for the Arn+1 clusters, and is emphasized further by the detachment of NO, which requires a larger energy than for detachment of a single Ar atom. The relations of the difference between the two dissociation energies and of the ArnNO(1/2 to 3/2) excitation energy to the magic numbers are discussed.
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Document Type: Research Article

Publication date: 20 February 2000

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