Theoretical studies of atmospheric molecules: SCF and correlated energy levels for the NO2, NO 2 + and NO 2 − systems

SCF and MC-SCF/CI calculations were carried out on the low-lying electronic states of NO₂, NO₂⁺ and NO₂^–, using a double-zeta quality basis set of contracted Gaussian functions. The calculations were performed primarily at the equilibrium geometry (R_NO = 2.25 a_o, _ONO=134 °) of theX²A₁ state of NO₂. SCF calculations on NO₂⁺ in a linear conformation were also performed. Results are presented and compared with experiment and other calculations.Research supported in part by Air Force Delivery Orders F33615-72-M-5015 and MIPR889474-00117 and Air Force Office of Scientific Research and in part by the United States Energy Research and Development Administration.