The Infrared Laser Spectrum of the 101211 Hot Band of CCN

Beaton, S.; Gillett, David; Brown, John M.; Fehér, Miklós; Rohrbacher, Andreas

doi:10.1006/jmsp.2001.8407

Cited by 8 publications

(2 citation statements)

References 22 publications

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“…The C 2 N radical has been the subject of numerous experimental and theoretical studies since its first identification by Merer and Travis 9 in 1965, many of which have focused on the strong Renner-Teller ͑RT͒ interaction in its X 2 ⌸ ground state. C 2 N has been investigated by UV and IR absorptions, [9][10][11][12][13][14][15] laser-induced fluorescence, [16][17][18][19] Fouriertransform emission spectroscopy, 20 microwave spectroscopy, 21 and laser magnetic resonance spectroscopy. 22 Gabriel et al 23 calculated the RT perturbed rovibronic levels in its X 2 ⌸ state using variational methods.…”

Section: Introductionmentioning

confidence: 99%

Slow photoelectron velocity-map imaging spectroscopy of C2N−, C4N−, and C6N−

Garand

Yacovitch

Neumark

2009

The Journal of Chemical Physics

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High resolution photoelectron spectra of C(2)N(-), C(4)N(-), and C(6)N(-) anions are reported, obtained using slow electron velocity-map imaging. The spectra show well resolved transitions to the X (2)Pi neutral ground state of all three species and to the a (4)Sigma(-) excited state of C(2)N and C(4)N. This study yields the adiabatic electron affinity of C(2)N, C(4)N, and C(6)N, the spin-orbit splitting in the X (2)Pi state of each radical, and the term energy of the a (4)Sigma(-) state in C(2)N and C(4)N. Relatively little vibrational activity is observed, indicating small geometry changes upon photodetachment. This result, plus the observation of transitions to neutral quartet states, indicates that the C(2n)N(-) (n=1-3) anions all have linear (3)Sigma(-) ground states.

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Section: Introductionmentioning

confidence: 99%

Slow photoelectron velocity-map imaging spectroscopy of C2N−, C4N−, and C6N−

Garand

Yacovitch

Neumark

2009

The Journal of Chemical Physics

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“…20 Harmonic frequencies were obtained at the same level of theory using numerical Hessians, with the Renner parameter computed to be 0.483, which can be compared to an experimentally derived value of 0.42. 11,12 Single point total electronic energies were then obtained at the multireference singles and doubles configuration interaction level.…”

Section: Introductionmentioning

confidence: 99%

Accurate ab initio ro-vibronic spectroscopy of the $\tilde X^2 \Pi$X̃2Π CCN radical using explicitly correlated methods

Hill

Mitrushchenkov

Yousaf

et al. 2011

The Journal of Chemical Physics

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contributions due to core correlation, scalar relativity, and higher order electron correlation effects, the latter utilizing large-scale multireference configuration interaction calculations, the resulting surfaces were employed in variational calculations of the ro-vibronic spectra. These calculations also included the use of accurate spin-orbit and dipole moment matrix elements.The resulting ro-vibronic transition energies, including the Renner-Teller subbands involving the bending mode, agree with the available experimental data to within 3 cm -1 in all cases. Full sets of spectroscopic constants are reported using the usual 2nd order perturbation theory expressions. Integrated absorption intensities are given for a number of selected vibronic band origins. A computational procedure similar to that used in the determination of the potential energy functions was also utilized to predict the formation enthalpy of CCN, ΔH f (0K) = 161.7 ± 0.5 kcal/mol. † Present address:

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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

Muzangwa

Reid

2015

Journal of Molecular Spectroscopy

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The Infrared Laser Spectrum of the 101211 Hot Band of CCN

Cited by 8 publications

References 22 publications

Slow photoelectron velocity-map imaging spectroscopy of C2N−, C4N−, and C6N−

Slow photoelectron velocity-map imaging spectroscopy of C2N−, C4N−, and C6N−

Accurate ab initio ro-vibronic spectroscopy of the $\tilde X^2 \Pi$X̃2Π CCN radical using explicitly correlated methods

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

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