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Binding in the Ar–I 2 (X 1 Σ $\rm{_{g}^{+})}$ Complex: A Challenge for Theory and Experiment
Author(s) -
Naumkin Fedor Y.
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20010216)2:2<121::aid-cphc121>3.0.co;2-k
Subject(s) - ab initio , dissociation (chemistry) , conformational isomerism , chemistry , ab initio quantum chemistry methods , bond dissociation energy , binding energy , computational chemistry , thermodynamics , crystallography , physics , atomic physics , molecule , organic chemistry
New high‐level ab initio calculations for ArI and ArI 2 are reported and compared with experimental data. For the directly calculated potential energy surface (PES), the bond dissociation energies D 0 values for both linear ( L ) and T‐shaped ( T ) conformers of Ar–I 2 are found to be significantly larger ( D 0 ( L )≈197 and D 0 ( T )≈181 cm −1 ) than deduced from recent experimental data. A further DIM‐based correction is successfully tested for Ar–Cl 2 (the PES of which is shown in the picture) and predicts intervals D 0 ( L )≈250±8 and D 0 ( T )≈242±11 cm −1 for Ar–I 2 , which matches earlier experimental results.