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Ab initio study of Rg 2 I − (Rg = Ar, Kr, Xe)
Author(s) -
Li X.,
Zhao Y.,
Jing X.,
Liu F.,
Hao F.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20871
Subject(s) - chemistry , atomic physics , electronic correlation , excitation , coupled cluster , ab initio , bent molecular geometry , krypton , ab initio quantum chemistry methods , relativistic quantum chemistry , dissociation (chemistry) , hartree–fock method , xenon , physics , molecule , organic chemistry , quantum mechanics
The equilibrium geometries, vibrational frequencies, and dissociation energies of rare gas iodine clusters Rg 2 I − (Rg = Ar, Kr, Xe) were calculated at the Hartree–Fock (HF), second‐order Møller–Plesset (MP2), the coupled cluster method with single and double excitation and a noniterative correction for triple excitations method [CCSD(T)] levels. The title species have bent C 2 v structure of about 60° angle. The electron correlation effects and relativistic effects on the geometry and stability were investigated at CCSD(T) level. Both effects stabilize title species. The calculated electron affinities are in good agreement with the experimental results available. The effect of high angular momentum functions (g and h) was studied. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006