Abstract
The equation-of-motion (EOM) method was used to calculate the photodetachment energy of NH2 −. An SCF level potential energy surface was calculated for NH2 − along the symmetric A1 vibrational coordinates. Several points were also calculated on the asymmetric-stretch surface to provide a comparison with the symmetric-stretch surface. From these data, corresponding surfaces for NH2 were obtained by adding the computed vertical detachment energy at each geometry. The calculated vertical photodetachment energy at the equilibrium geometry of NH2 − was 0.43 eV. By using experimental values for the vibrational energy difference between NH2 and NH2 −, the thermodynamic electron affinity of NH2 was calculated to be 0.42 eV. From the computed potential energy surfaces, spectroscopic constants were calculated and compared to experimental results. The use of d functions on the nitrogen center was investigated and found to give little change in calculated ionization energies.
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