The ionization energies of the isomers of CN2

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

doi:10.1016/S0009-2614(00)01299-9

The ionization energies of the isomers of CN₂

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

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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 C_v molecule CNN⁺ is found to have the lowest energy. NCN⁺ (D_h) lies 0.2 eV higher in energy than CNN⁺. The CN⁺₂ isomer has a cyclic structure with C_2v 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 language	English (US)
Pages (from-to)	591-596
Number of pages	6
Journal	Chemical Physics Letters
Volume	332
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)01299-9
State	Published - Dec 29 2000
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{a05a7d7229054e3faf30b11c31300c1b,

title = "The ionization energies of the isomers of CN2",

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, {\~X}3Σ-g) = 12.52 ± 0.07 eV, IP(CNN, {\~X}3Σ-) = 11.01 ± 0.07 eV and IP(cyc-CN2, {\~X}1A1) = 11.94 ± 0.07 eV.",

author = "Jeremy Armstrong and Lovorka Degoricija and Anthony Hildebrand and Jessica Koehne and Fleming, {Patrick E.}",

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doi = "10.1016/S0009-2614(00)01299-9",

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TY - JOUR

T1 - The ionization energies of the isomers of CN2

AU - Armstrong, Jeremy

AU - Degoricija, Lovorka

AU - Hildebrand, Anthony

AU - Koehne, Jessica

AU - Fleming, Patrick E.

PY - 2000/12/29

Y1 - 2000/12/29

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.

AB - 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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DO - 10.1016/S0009-2614(00)01299-9

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SP - 591

EP - 596

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

The ionization energies of the isomers of CN₂

Abstract

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