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Abstract
The unrestricted Hartree-Fock ab initio SCF MO method was applied to the monosubstituted hydrazyl radical XN-NH 2 (X = H,CH 3,HC(O),CH 3C(O) or C 6H 5) and [XNH-NH 2] .+ (X = H or CH 3). The optimized geometrical parameters for these radicals obtained via analytical gradient procedures are reported, and the isotropic hyperfine splitting constants calculated both directly from the ab initio wavefunctions and also corrected by employing a recently proposed spin annihilation method. In addition, the INDO method was used in conjunction with these same optimized geometrical parameters to calculate a further set of values for these isotropic hyperfine splitting constants. In general, satisfactory agreement was obtained between the corrected ab initio derived splittings, those from INDO, and experimentally measured values.
Published Version
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