A configuration interaction study of the ground state molecular properties of NO2

Abstract

An ab initio SCF–CI wavefunction for the 2A1 ground state of NO2 has been calculated using a ’’double zeta plus polarization’’ quality basis set. The CI energy, −204.374346 a.u., is the lowest which has been reported for this molecule. The CI wavefunction is discussed and Mulliken population analyses are presented. Several one-electron properties, including the magnetic hyperfine splitting parameters, are reported for both the SCF and CI wavefunction.