CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

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

Anders Snis ; Itai Panas (Institutionen för oorganisk miljökemi)
CHEMICAL PHYSICS LETTERS (0009-2614 ). Vol. 305 (1999), 3-4, p. 285-292 .
[Artikel, refereegranskad vetenskaplig]

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.

Denna post skapades 2010-09-15.
CPL Pubid: 126410


Läs direkt!

Länk till annan sajt (kan kräva inloggning)

Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)



Chalmers infrastruktur