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• W2144689936 abstract "The effect of the argon atom on the magnetic shielding tensor at the proton and fluorine nuclei in Ar···HF has been studied by SCF/GIAO ab initio computation and by a classical model. The long-range classical model, which includes the electric and magnetic terms, gives good agreement for the change of the H shielding anisotropy. The magnetic term dominates the H shielding change; the electric field and field gradient contributions to the electric term are of opposite sign. At the experimental intermolecular distance, the change in the isotropic proton shielding is −0.3 ppm and in the anisotropy δ(Δσ) = δ(σVerbar;—σ∉) it is 6.6 ppm. This large increase in the anisotropy arises from the magnetizability of the Ar atom and the linearity of the F—H···Ar bond." @default.
• W2144689936 created "2016-06-24" @default.
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• W2144689936 date "1999-04-20" @default.
• W2144689936 modified "2023-10-13" @default.
• W2144689936 title "An investigation of the change of the nuclear magnetic shielding in HF on forming the Ar···HF complex" @default.
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• W2144689936 doi "https://doi.org/10.1080/00268979909483066" @default.
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