A comparative icMRCI study of some NOþ, NO and NO electronic ground state properties

Potential energy, electric field gradient (EFG) at both nuclei, and electric dipole moment functions for the electronic ground states of NOþ, NO and NO were calculated at the internally contracted multireference configuration interaction (icMRCI) level using augmented correlation-consistent basis sets. The changes in the EFG’s with internuclear separation R were used to interpret the character of bonding in the triad of NO species. The vibrational dependences of the electric properties were estimated and the EFG’s were employed to determine the N nuclear quadrupole coupling constants. The effects of the choice of the basis set and reference configuration space were investigated. While the results obtained for NOþ and NO served primarily to assess the quality of calculations by comparison with available experimental and theoretical data, new information was obtained on NO , including electric property functions and some notions about the existence of metastable states. 2004 Elsevier B.V. All rights reserved.