Revisiting the Renner–Teller effect in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:msup><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:mi>Π</mml:mi></mml:mrow></mml:math> state of CCN: Pulsed discharge-supersonic jet single vibronic level emission spectroscopy

Muzangwa, Lloyd; Reid, Scott A.

doi:10.1016/j.jms.2014.11.010

Cited by 3 publications

(4 citation statements)

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“…[24] with data from Garand et al [23] and Muzangwa et al. [45] We could assign the bands with high-level VCI calculations, supported by previous VAR calculations. [24] In the system of C 3 H À (H 2 ) we could access the lowwavenumber region between 300-1850 cm À 1 where the lowlying bending and stretching bands are located.…”

Section: Discussionsupporting

confidence: 86%

“…To derive this value, the photoelectron spectroscopic data of Garand et al [23] was combined with the revisited energy splitting in neutral CCN reported by Muzangwa et al. [45] This revised SEVI value is in good agreement with our IRPD measurement, indicating that the H 2 tag has only a minor impact on the band position.…”

Section: Introductionsupporting

confidence: 79%

“…We did not observe such a weak feature (see also insert in Figure 1, suggesting that the ν 3 [24] derived from slow electron velocity map imaging spectroscopy of C 2 N À [23] and newer spectroscopy of neutral CCN. [45] b) The black trace shows the predicted frequencies and band intensities for bare C 2 N À from our VCI calculations, folded with the line width of the FELIX FEL-2 laser. Blue lines show the frequencies taken from Ref.…”

Section: Chemphyschemmentioning

confidence: 99%

“…a) Experimental vibrational infrared predissociation spectra of C 2 N À (H 2 ) recorded at 15 K trap temperature. The green line shows the experimental estimate of Rocha and Linnartz,[24] derived from slow electron velocity map imaging spectroscopy of C 2 N À[23] and newer spectroscopy of neutral CCN [45]. b) The black trace shows the predicted frequencies and band intensities for bare C 2 N À from our VCI calculations, folded with the line width of the FELIX FEL-2 laser.…”

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confidence: 98%

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Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

et al. 2023

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We present infrared predissociation spectra of C2N−(H2) and C 3N−(H2) in the 300–1850 cm−1 range. Measurements were performed using the FELion cryogenic ion trap end user station at the Free Electron Lasers for Infrared eXperiments (FELIX) laboratory. For C2N−(H2), we detected the CCN bending and CC−N stretching vibrations. For the C3N−(H2) system, we detected the CCN bending, the CC−CN stretching, and multiple overtones and/or combination bands. The assignment and interpretation of the presented experimental spectra is validated by calculations of anharmonic spectra within the vibrational configuration interaction (VCI) approach, based on potential energy surfaces calculated at explicitly correlated coupled cluster theory (CCSD(T)‐F12/cc‐pVTZ−F12). The H2 tag acts as an innocent spectator, not significantly affecting the C2,3N− bending and stretching mode positions. The recorded infrared predissociation spectra can thus be used as a proxy for the vibrational spectra of the bare anions.

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Section: Discussionsupporting

confidence: 86%

Section: Introductionsupporting

confidence: 79%

Section: Chemphyschemmentioning

confidence: 99%

mentioning

confidence: 98%

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Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

et al. 2023

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High-level ab initio quartic force fields and spectroscopic characterization of C₂N⁻

Rocha

Linnartz

2021

Phys. Chem. Chem. Phys.

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Dispersed fluorescence spectroscopy of the SiCN Ã2Δ – X̃2Π system: Observation of some vibrational levels with chaotic characteristics

Fukushima

Ishiwata

2016

The Journal of Chemical Physics

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The laser induced fluorescence (LIF) spectrum of the Ã Δ - X̃Π transition was obtained for SiCN generated by laser ablation under supersonic free jet expansion. The vibrational structures of the dispersed fluorescence (DF) spectra from single vibronic levels (SVL's) were analyzed with consideration of the Renner-Teller (R-T) interaction. Analysis of the pure bending (ν) structure by a perturbation approach including R-T, anharmonicity, spin-orbit (SO), and Herzberg-Teller (H-T) interactions indicated considerably different spin splitting for the μ and κ levels of the X̃ Π state of SiCN, in contrast to identical spin splitting for general species derived from the perturbation approach, where μ and κ specify the lower and upper levels, respectively, separated by R-T. Further analysis of the vibrational structure including R-T, anharmonicity, SO, H-T, Fermi, and Sears interactions was carried out via a direct diagonalization procedure, where Sears resonance is a second-order interaction combined from SO and H-T interactions with Δ K = ± 1, ΔΣ = ∓1, and Δ P = 0, and where P is a quantum number, P = K + Σ. The later numerical analysis reproduced the observed structure, not only the pure ν structure but also the combination structure of the ν and the Si-CN stretching (ν) modes. As an example, the analysis demonstrates Sears resonance between vibronic levels, (010) κ Σ and (020)μΠ, with Δ K = ± 1 and Δ P = 0. On the basis of coefficients of their eigen vectors derived from the numerical analysis, it is interpreted as an almost one-to-one mixing between the two levels. The mixing coefficients of the two vibronic levels agree with those obtained from computational studies. The numerical analysis also indicates that some of the vibronic levels show chaotic characteristics in view of the two-dimensional harmonic oscillator (2D-HO) basis which is used as the basis function in the present numerical analysis; i.e., the eigen vectors for some of the observed levels have several components of the basis, and we have not been able to give precise vibronic assignments for the levels, but just vibronically labeled, referring the largest component in their vectors. (To emphasize this situation, we do not use the word "assignment," but prefer to use "label" as the meaning of just "label," but not "assign," throughout this paper.) The latter shows that the vibronic labels of the levels are meaningless, and the P quantum number and the order of their eigen states in the P matrix block derived in the numerical analysis only characterize the vibronic levels. Comparing the constants obtained for all of the interactions with those of species showing Sears resonance and studied previously, it is found that none of them are strong, but are moderate. It is thus concluded that the chaotic appearance is not derived by any strong interaction, but is induced by complex and accidental proximities of the vibronic levels caused by the moderate interactions.

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Revisiting the Renner–Teller effect in the X∼2Π state of CCN: Pulsed discharge-supersonic jet single vibronic level emission spectroscopy

Cited by 3 publications

References 46 publications

Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

High-level ab initio quartic force fields and spectroscopic characterization of C₂N⁻

Dispersed fluorescence spectroscopy of the SiCN Ã2Δ – X̃2Π system: Observation of some vibrational levels with chaotic characteristics

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Revisiting the Renner–Teller effect in the X∼2Π state of CCN: Pulsed discharge-supersonic jet single vibronic level emission spectroscopy

Cited by 3 publications

References 46 publications

Vibrational Predissociation Spectra of C2N− and C3N−: Bending and Stretching Vibrations

Vibrational Predissociation Spectra of C2N− and C3N−: Bending and Stretching Vibrations

High-level ab initio quartic force fields and spectroscopic characterization of C2N−

Dispersed fluorescence spectroscopy of the SiCN Ã2Δ – X̃2Π system: Observation of some vibrational levels with chaotic characteristics

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Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

Vibrational Predissociation Spectra of C₂N⁻ and C₃N⁻: Bending and Stretching Vibrations

High-level ab initio quartic force fields and spectroscopic characterization of C₂N⁻