Theoretical and experimental studies of the N2O− and N2O ground state potential energy surfaces. Implications for the O−+N2→N2O+e and other processes

The ground state potential energy surface of the nitrous oxide negative ion is characterized and related to that of the neutral molecule by a synergetic theoretical–experimental approach. Ab initio multiconfiguration self‐consistent‐field/configuration interaction (MCSCF/CI) and other calculations for N2O−(X 2A′) yield the minimum energy geometry (ReNN, ReNO, AeNNO) = (1.222±0.05 A, 1.375±0.10 A, 132.7±2°), the vibrational frequencies (ν1,ν2,ν3) = (912±100 cm−1, 555±100 cm−1, 1666±100 cm−1), the dipole moment μ =2.42±0.3 D, and other properties. The N2O− molecular ion in the X 2A′ state is found to have a compact electronic wavefunction—one with very little diffuse character. The MCSCF/CI bending potential energy curve from 70° to 180° for the X 1Σ+(1 1A′) state of N2O as well as the bending curve for the X 2A′ state of N2O− are also reported. The dissociation energy D (N2–O−) =0.43±0.1 eV and, thus, the adiabatic electron affinity E.A.(N2O) =0.22±0.1 eV and the dissociation energy D (N–NO−) =5.1±0.1 eV a...

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