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How an Inert‐Gas Matrix Can Modify the Molecular Properties of Lanthanide Trifluoride
Author(s) -
Lanza Giuseppe,
Minichino Camilla
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800643
Subject(s) - argon , lanthanide , inert gas , matrix (chemical analysis) , molecule , chemistry , cluster (spacecraft) , ab initio quantum chemistry methods , ab initio , crystallography , computational chemistry , chemical physics , organic chemistry , ion , chromatography , computer science , programming language
Abstract 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).