The ionization energies of the isomers of CN2

Jeremy Armstrong, Lovorka Degoricija, Anthony Hildebrand, Jessica Koehne, Patrick E. Fleming

Research output: Contribution to journalArticle

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Abstract

The geometries and harmonic vibrational frequencies for the structural isomers of CN2 and the corresponding cations are calculated at the B3LYP/6-311+g(2df) level. Adiabatic ionization energies are calculated at the G1, G2(MP2) and G2 levels for each of the isomers. Of the cations, the linear Cv molecule CNN+ is found to have the lowest energy. NCN+ (Dh) lies 0.2 eV higher in energy than CNN+. The CN+2 isomer has a cyclic structure with C2v symmetry. The adiabatic ionization energies of the radicals determined at the G2 level are IP(NCN, X̃3Σ-g) = 12.52 ± 0.07 eV, IP(CNN, X̃3Σ-) = 11.01 ± 0.07 eV and IP(cyc-CN2, X̃1A1) = 11.94 ± 0.07 eV.

Original languageEnglish (US)
Pages (from-to)591-596
Number of pages6
JournalChemical Physics Letters
Volume332
Issue number5-6
DOIs
StatePublished - Dec 29 2000

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Ionization potential
Isomers
isomers
ionization
Cations
Vibrational spectra
cations
energy
Molecules
Geometry
harmonics
symmetry
geometry
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Armstrong, J., Degoricija, L., Hildebrand, A., Koehne, J., & Fleming, P. E. (2000). The ionization energies of the isomers of CN2. Chemical Physics Letters, 332(5-6), 591-596. https://doi.org/10.1016/S0009-2614(00)01299-9

The ionization energies of the isomers of CN2. / Armstrong, Jeremy; Degoricija, Lovorka; Hildebrand, Anthony; Koehne, Jessica; Fleming, Patrick E.

In: Chemical Physics Letters, Vol. 332, No. 5-6, 29.12.2000, p. 591-596.

Research output: Contribution to journalArticle

Armstrong, J, Degoricija, L, Hildebrand, A, Koehne, J & Fleming, PE 2000, 'The ionization energies of the isomers of CN2', Chemical Physics Letters, vol. 332, no. 5-6, pp. 591-596. https://doi.org/10.1016/S0009-2614(00)01299-9
Armstrong J, Degoricija L, Hildebrand A, Koehne J, Fleming PE. The ionization energies of the isomers of CN2. Chemical Physics Letters. 2000 Dec 29;332(5-6):591-596. https://doi.org/10.1016/S0009-2614(00)01299-9
Armstrong, Jeremy ; Degoricija, Lovorka ; Hildebrand, Anthony ; Koehne, Jessica ; Fleming, Patrick E. / The ionization energies of the isomers of CN2. In: Chemical Physics Letters. 2000 ; Vol. 332, No. 5-6. pp. 591-596.
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N2 - The geometries and harmonic vibrational frequencies for the structural isomers of CN2 and the corresponding cations are calculated at the B3LYP/6-311+g(2df) level. Adiabatic ionization energies are calculated at the G1, G2(MP2) and G2 levels for each of the isomers. Of the cations, the linear Cv molecule CNN+ is found to have the lowest energy. NCN+ (Dh) lies 0.2 eV higher in energy than CNN+. The CN+2 isomer has a cyclic structure with C2v symmetry. The adiabatic ionization energies of the radicals determined at the G2 level are IP(NCN, X̃3Σ-g) = 12.52 ± 0.07 eV, IP(CNN, X̃3Σ-) = 11.01 ± 0.07 eV and IP(cyc-CN2, X̃1A1) = 11.94 ± 0.07 eV.

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