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Article Dans Une Revue Journal of Chemical Physics Année : 2010

Structure and photoabsorption properties of cationic alkali dimers solvated in neon clusters

Résumé

We present a theoretical investigation of the structure and optical absorption of M2+ alkali dimers (M=Li,Na,K) solvated in Nen clusters for n=1 to a few tens Ne atoms. For all these alkali, the lowest-energy isomers are obtained by aggregation of the first Ne atoms at the extremity of the alkali molecule. This particular geometry, common to other M2+-rare gas clusters, is intimately related to the shape of the electronic density of the X 2∑g+ ground state of the bare M2+ molecules. The structure of the first solvation shell presents equilateral Ne3 and capped pentagonal Ne6 motifs, which are characteristic of pure rare gas clusters. The size and geometry of the complete solvation shell depend on the alkali and were obtained at n=22 with a D4h symmetry for Li and at n=27 with a D5h symmetry for Na. For K, our study suggests that the closure of the first solvation shell occurs well beyond n=36. We show that the atomic arrangement of these clusters has a profound influence on their optical absorption spectrum. In particular, the X∑ transition from the X 2∑g+ ground state to the first excited 2∑u+ state is strongly blueshifted in the Frank–Condon area.
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Dates et versions

hal-00536736 , version 1 (16-11-2010)

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  • HAL Id : hal-00536736 , version 1

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David Zanuttini, Julie Douady, Emmanuelle Jacquet, Eric Giglio, Benoit Gervais. Structure and photoabsorption properties of cationic alkali dimers solvated in neon clusters. Journal of Chemical Physics, 2010, 133, pp.174503. ⟨hal-00536736⟩
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