화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.49, 9405-9409, 1997
Accurate calculations of the electron affinity and ionization potential of the methyl radical
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.