Characterizations of (NO)(3)- and N3O2- molecular anions
Artikel i vetenskaplig tidskrift, 1999

Isomers of (NO)3− are characterized by means of B3LYP density functional theory and the wavefunction-based CASPT2 method. Stabilities, vertical electron detachment energies (VDEs), vertical electron excitation energies (VEEs), and vibration frequencies are determined. Experimental isotope shifts in the IR spectrum of (NO)3− and theory were previously employed to determine the structure of an N–N–N connected anion. Further support for this assignment is obtained in the present study by comparing experimental and theoretical 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.

Författare

Anders Snis

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 305 285-292

Ämneskategorier

Oorganisk kemi

Fysikalisk kemi

Atom- och molekylfysik och optik

Teoretisk kemi

DOI

10.1016/S0009-2614(99)00383-8