Microsolvation of Li⁺ in small He Clusters. Li⁺He_n species from Classical and Quantum Calculations

2005/06/06 by Cono Di Paola, C. Di Paola, F. Sebastianelli +9
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Clusters (physics.atm-clus) #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics #physics.atm-clus #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.physics/0506048

arxiv created 2005/06/06 · openalex publication_date 2005/06/06 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

A structural study of the smaller Li⁺He_n clusters with n≤30 has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization methods and quantum Diffusion Monte Carlo. The total interaction acting within the clusters has been obtained as a sum of pairwise potentials: Li⁺-He and He-He. This approximation had been shown in our earlier study \cite8 to give substantially correct results for energies and geometries once compared to full ab-initio calculations. The general features of the spatial structures, and their energetics, are discussed in details for the clusters up to n=30 and the first solvation shell is shown to be essentially completed by the first ten helium atoms.

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