How an Inert‐Gas Matrix Can Modify the Molecular Properties of Lanthanide Trifluoride

Ab initio computations performed on LaF 3 ⋅Ar n ( n =1–21) complexes allow a quantification of the short‐range many‐body interactions arising in the argon matrix. It is shown that the molecular properties of LaF 3 are strongly influenced by the embedding medium. The largest investigated cluster, LaF 3 ⋅Ar 21 , resembles an hcp structure with the LaF 3 molecule occupying the central substitutional site (see figure).