Abstract
The ion clusters, X −(CH 3CN) n (X = F and Cl, n = 1,2,3,4). are investigated by SCF computation (double-zeta plus polarization basis). For X −CH 3CN, while F − attacks a methyl hydrogen, Cl − is located along the C 3v axis composed of three methyl hydrogens. As n grows large, the high-symmetry structure becomes favorable. Calculated stabilization energies agree with experimental Δ H 0 values.
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