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Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical

1997; American Chemical Society; Volume: 101; Issue: 49 Linguagem: Inglês

10.1021/jp970964l

1520-5215

David A. Dixon, David Feller, Kirk A. Peterson,

Free Radicals and Antioxidants

The electron affinity and ionization potential for the CH3 radical have been calculated at high levels of ab initio molecular orbital theory. The best values are obtained by extrapolating CCSD(T)/aug-cc-pVxZ values where x = D, T, Q to the complete basis set limit. Zero-point energies were calculated at the CCSD(T)/aug-cc-pVTZ level and scaled to appropriate experimental values. The calculated values are EA(CH3) = 1.64 ± 0.3 kcal/mol as compared to the experimental value of 1.84 ± 0.69 kcal/mol and IP(CH3) = 9.837 ± 0.01 eV as compared to the experimental value of 9.843 ± 0.001 eV. The theoretical values included estimates of relativistic and core/valence correlation effects.