Characterizations of (NO)(3)- and N3O2- molecular anions

Isomers of (NO)(3)(-) are characterized by means of B3LYP density functiona l theory and the wavefunction-based CASPT2 method. Stabilities, vertical el ectron detachment energies (VDEs), vertical electron excitation energies (V EEs), and vibration frequencies are determined. Experimental isotope shifts in the LR spectrum of(NO)(3)(-) and theory were previously employed to det ermine the structure of an N-N-N connected anion. Further support for this assignment is obtained in the present study by comparing experimental and t heoretical VDEs and VEEs. A parallel analysis of a w-shaped N3O2- molecular anion along the above lines is performed for reference, as a comprehensive understanding of the two systems is sought. (C) 1999 Elsevier Science B.V. All rights reserved.