Theoretical studies of several electronic states of the NO –2 anion

Abstract

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several lowlying electronic states X ¹A₁, ¹B₁, ³B₁, ¹A₂, ³A₂, ¹B₂ and ³B₂ of the NO^–₂ anion have been calculated at the MRSDCI level with a double-zeta-plus polarization and diffuse s and p orbital basis set. Our calculated excitation energies and vibrational frequencies for these electronic states are in agreement with available experimental data. Some electronic transition properties for the ¹B₁→ X ¹A₁ and ¹B₂→ X ¹A₁ transitions are calculated based on the MRSDCI wavefunctions.