Theoretical studies on N-loss predissociation mechanisms of N2O+ (A 2Σ+) in C s symmetry

Meng, Qingyong; Chang, Haibo; Huang, Ming‐Bao; Dong, Hua

doi:10.1007/s00214-010-0875-7

Cited by 5 publications

(1 citation statement)

References 32 publications

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“…Therefore, studying the dissociative photoionization of N 2 O can provide fundamental data and offer essential insights for atmospheric science. These topics have attracted extensive attention during past decades. − …”

Section: Introductionmentioning

confidence: 99%

The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study

Chen,

Wu,

Zhou

et al. 2024

J. Phys. Chem. A

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The N–NO bond fission of N2O+(C2Σ+) ions can produce two major fragment ions, NO+ or N+. In contrast to the dominant NO+ fragment ion, the N+ formation mechanism remains unclear to date. Here, dissociative photoionization of N2O via the C2Σ+ ionic state has been reinvestigated using a combined approach of threshold photoelectron–photoion coincidence (TPEPICO) velocity imaging and quantum chemical calculations. Accompanying the N+(3P) formation, the NO(X2Π) neutral fragment with low and high vi-rotational distributions was identified, based on the N+ speed and angular distributions derived from the TPEPICO images. In particular, the excitation of the symmetric stretching ν1 + mode promotes the formation of high rotational components, while the asymmetric stretching ν3 + mode shows the exact opposite effect. According to our calculated multistate potential energy surfaces, intersystem crossing from C2Σ+ to 14Π exclusively provides feasible decomposition pathways to produce the N+ fragment. In a slightly bent geometry, spin–orbit couplings between C2Σ+ and two substates of 14Π, 14A′ or 14A″, play a crucial role in the N+ formation from vibrationally selected N2O+(C2Σ+) ions. The mechanism also provides new insights into the charge transfer reaction of N+ + NO → N + NO+.

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Section: Introductionmentioning

confidence: 99%

The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study

Chen,

Wu,

Zhou

et al. 2024

J. Phys. Chem. A

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Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level

Chen,

Wu,

et al. 2023

Chemical Physics Letters

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A laser-induced fluorescence study of the jet-cooled nitrous oxide cation (N2O+)

Gharaibeh

Clouthier

2012

The Journal of Chemical Physics

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Laser-induced fluorescence and wavelength resolved emission spectra of the Ã (2)Σ(+) - X̃ (2)Π(i) electronic transition of the jet-cooled nitrous oxide cation have been recorded. The ions were produced in a pulsed electric discharge at the exit of a supersonic expansion using a precursor mixture of N(2)O in high pressure argon. Both spin-orbit components of the 0(0) (0) band were studied at high resolution and rotationally analyzed to provide precise molecular constants for the combining states. Emission spectra were obtained by laser excitation of the 0(0) (0), 2(0) (1), 3(0) (1), and 2(0) (2) absorption bands, providing extensive data on the ground state bending, stretching, and combination vibrational levels. These data were fitted to a Renner-Teller model including spin-orbit, anharmonic, and Fermi resonance terms. The observed energy levels and fitted parameters were found to be comparable to those in the literature predicted from an ab initio potential energy surface.

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Theoretical studies on N-loss predissociation mechanisms of N2O+ (A 2Σ+) in C s symmetry

Cited by 5 publications

References 32 publications

The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study

The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study

Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level

A laser-induced fluorescence study of the jet-cooled nitrous oxide cation (N2O+)

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Theoretical studies on N-loss predissociation mechanisms of N2O+ (A 2Σ+) in C s symmetry

Cited by 5 publications

References 32 publications

The N+ Formation Mechanism of Vibrationally Selected N2O+ Ions in the C2Σ+ State: A TPEPICO Imaging Study

The N+ Formation Mechanism of Vibrationally Selected N2O+ Ions in the C2Σ+ State: A TPEPICO Imaging Study

Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level

A laser-induced fluorescence study of the jet-cooled nitrous oxide cation (N2O+)

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The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study

The N⁺ Formation Mechanism of Vibrationally Selected N₂O⁺ Ions in the C²Σ⁺ State: A TPEPICO Imaging Study