Abstract
High levels of ab initio molecular orbital theory have been used to reexamine the structures and thermochemical properties of distonic radical cations CH 2 X + H and their conventional isomers (CH 3 X .+ ) (X=F, OH, NH 2 , Cl, SH, and PH 2 ). It is found that a generally satisfactory description of structures is provided by MP2/6-311+G(2df,p) optimized geometries and of zero-point vibrational energies by appropriately scaled MP2/6-311G(d,p) harmonic vibrational frequencies. Energies are calculated using a modification of the G2 procedure
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