A calculation of the electron detachment energy of NO2−

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Abstract
The equations-of-motion (EOM) method was used to calculate the detachment energy of NO2−, including correlation and relaxation effects. Enough of the SCF-level potential energy surface of NO2− was calculated to compute the thermodynamic electron affinity of NO2. The 2A1 potential surface of NO2 was obtained by adding the computed vertical detachment energy to the potential surface of NO2− at the corresponding geometry where the highest occupied molecular orbital was of a1 symmetry. The calculated vertical detachment energy of NO2− at its equilibrium geometry was 2.66 eV. Using the calculated potential energy surfaces and the reported values for the vibrational energy differences between NO2 and NO2−, the thermodynamic electron affinity of NO2 was calculated to be 2.25 eV, which compares very well with Lineberger’s experimental value of 2.36±0.1 eV.