Transition dipole moment of the .nu.3 band of CH3

Tanarro, Isabel; Sanz, M. M.; Domingo, Concepción; Bermejo, Dionisio; Santos, J.; Doménech, José Luis

doi:10.1021/j100074a009

Cited by 34 publications

(39 citation statements)

References 6 publications

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“…A value of T r  350 K was derived from these plots, which agrees with the temperatures obtained in former experiments with similar discharges for other gas precursors. 51,53 The temperatures of positive ions in this kind of plasmas are assumed to be similar or slightly higher than those of the neutral species. For the model simulations, we used rate coefficients from the literature, which correspond usually to 300 K.…”

Section: Experimental Techniques and Kinetic Modelmentioning

confidence: 99%

Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Carrasco

Tanarro

Herrero

et al. 2013

Phys. Chem. Chem. Phys.

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Section: Experimental Techniques and Kinetic Modelmentioning

confidence: 99%

Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Carrasco

Tanarro

Herrero

et al. 2013

Phys. Chem. Chem. Phys.

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“…The frequency of the symmetric C-H stretch fundamental ( 1 ) was the subject of many spectroscopic studies [211][212][213][214][215]. Those of the umbrella (OPLA) ( 2 ) [210,216,217] and anti-symmetric C-H stretch ( 3 ) [218][219][220][221][222][223] were also measured accurately. For the deformation ( 4 ), approximate values of its frequency were obtained [224][225][226][227] by the matrix isolation technique and they were in the range of 1396 to 1403 cm À1 .…”

Section: Ch 3 (X 2 a 00mentioning

confidence: 99%

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

et al. 2009

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A general scheme to predict anharmonic vibrational frequencies and vibrationally-averaged structures and rotational constants of molecules is presented with applications to some key species in hydrocarbon combustion (some also of importance in atmospheric and/or interstellar chemistry): HCO þ , HCO, HNO, HOO, HOO -,CH þ 3 , and CH 3 . A combination of coupled-cluster singles and doubles (CCSD), CCSD with a second-order perturbation correction in the space of triples [CCSD(2) T ] and in the space of triples and quadruples [CCSD(2) TQ ], and a correlation-consistent basis set series has been employed to achieve the complete-correlation, complete-basis-set limits of the potential energy surfaces (PESs) of these species near equilibrium geometries. A new, compact representation of PESs that combines two existing representations, namely, a fourth-order Taylor expansion and numerical values on a rectilinear grid, has been proposed and shown to yield accurate frequencies, when combined with vibrational general-order configuration-interaction method. The predicted frequencies (and the observed in parentheses, when available) of the fundamentals are as follows: 823 3139 (3161) cm À1 in CH 3 . The mean absolute deviation in the predicted frequencies is 11 cm À1 .

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“…[17][18][19] Notably more elusive in these gas-phase efforts have been members of the simply alkyl radical family, the rotationally resolved spectra of which have been reported only for methyl 18,[20][21][22][23] and selected vibrational modes of the ethyl radical. [24][25][26] This paucity of information is, at first, quite surprising, since saturated alkyl radicals are abundant intermediates in fossil fuel combustion phenomena and readily generated by simple atom abstraction from alkanes.…”

Section: Introductionmentioning

confidence: 99%

CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold

Häber

Blair

Nesbitt

et al. 2006

The Journal of Chemical Physics

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High-resolution IR absorption spectra of supersonically cooled ethyl radicals (Trot approximately 20 K) have been obtained in a slit supersonic jet discharge expansion, revealing first rotationally resolved data for CH-stretch excitation of the methyl group. Three different vibrational bands are observed, one parallel (k=0<--0) and two perpendicular (/k/1<--0), which for a nearly decoupled methyl rotor framework would correspond to symmetric and (nearly degenerate) asymmetric CH-stretch excitations. However, the splitting between the two asymmetric CH-stretch excitations is anomalously large (approximately 125 cm(-1)), signaling the presence of interactions between the CH2 radical moiety and the opposing CH bond on the methyl group. This suggests an improved zeroth-order vibrational description as an isolated CH stretch, strongly redshifted by hyperconjugation, with localized vibrations in the remaining CH bonds split into symmetric and asymmetric stretches. Such a dynamical picture highlights a remarkably strong coupling between methyl CH-stretch vibrations and C-C torsional geometry and begins to elucidate discrepancies with previous matrix observations.

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Transition dipole moment of the .nu.3 band of CH3

Cited by 34 publications

References 6 publications

Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold

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Transition dipole moment of the .nu.3 band of CH3

Cited by 34 publications

References 6 publications

Proton transfer chains in cold plasmas of H2with small amounts of N2. The prevalence of NH4+

Proton transfer chains in cold plasmas of H2with small amounts of N2. The prevalence of NH4+

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold

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Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Proton transfer chains in cold plasmas of H₂with small amounts of N₂. The prevalence of NH₄⁺

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃