VIBRATIONAL FREQUENCIES, IONIZATION ENERGIES AND HEATS OF FORMATION OF METHYL-SUBSTITUTED AMIDOGEN RADICALS

Abstract

The ground states of the $NH_{2}, CH_{3}NH$ and $CH_{3}NCH_{3}$ radicals were studied via a variety of {ab initio} methods including SCF, MP2, CCSD AND CCSD(T). Vibrational frequencies were calculated for all ground states using all methods, where possible, and with a variety of basis sets. The final value for the ionization energy (I.E.) of the $NH_{2}$ radical was within 0.05 eV of the experimental value. It was found that the I.E.s of the substituted radicals are far from the values in a recent compilation, and a re-evaluation of the literature has been performed. Ionization energies and heats of formation of the radicals are also calculated using the {Gaussian} 2 methodology.