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

• 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

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art (subject category)

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