Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry

Kraśnicki, Adam; Kisiel, Zbigniew; Jabs, Wolfgang; Winnewisser, Brenda P.; Winnewisser, M.

doi:10.1016/j.jms.2011.03.005

Cited by 17 publications

(33 citation statements)

References 38 publications

(62 reference statements)

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“…We only note an overall agreement. As concerns experiment, data are available only for diazomethane, carbodiimide and cyanamide [49][50][51][52]54]. In all cases, we note a good agreement, and in particular, the recent, thorough investigation of the molecular structure of cyanamide, which provided the corresponding equilibrium geometry [49], allows us to confirm the accuracy estimate discussed above.…”

Section: Molecular Structuresupporting

confidence: 76%

A theoretical study on CH2N2 isomers: structure and energetics

Puzzarini

Gambi

2012

Theor Chem Acc

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Five CH2N2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have been investigated at a high level of accuracy. The singles and doubles coupled-cluster method including a perturbational correction for connected triple excitations, CCSD(T), in conjunction with correlation-consistent basis sets ranging in size from triple to quintuple zeta have been employed. Extrapolation to the complete basis set limit has been used with treatments of core-valence correlation effects in order to accurately predict structures, relative energies as well as N-H and C-H bond dissociation energies. The latter required to also investigate the HNNC radical with the same methodology used for CH2N2 isomers, while HCNN and HNCN data are available in the literature by the same authors (Puzzarini and Gambi in J Chem Phys 122:064316, 2005). For all the species studied, harmonic vibrational frequencies have also been evaluated at the CCSD(T) level in order to obtain zero-point corrections to total energies

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Section: Molecular Structuresupporting

confidence: 76%

A theoretical study on CH2N2 isomers: structure and energetics

Puzzarini

Gambi

2012

Theor Chem Acc

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“…As for the Fermi terms, W F and its J and K dependence were fitted. In similarity to the work of Krasnicki et al, 54 it was possible to complete the model with the higher order W K ± parameter of the W ± sequence, which allowed the highly accurate, low quantum number value FTMW lines to be encompassed by the fit.…”

Section: A General Description Of the Fitted Parametersmentioning

confidence: 98%

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

Pirali

Kisiel

Goubet

et al. 2015

The Journal of Chemical Physics

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Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C9H7N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν45 and ν44 vibrational modes (located at about 168 cm(-1) and 178 cm(-1), respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

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“…in Refs. [25][26][27][28][29][30][31][32][33][34][35][36]. Furthermore, it also allowed to describe strongly perturbed transitions of υ = 0 of gauche-propanal [2, 10].…”

Section: Theoretical Considerationsmentioning

confidence: 99%

The (Sub-)Millimeter-Wave Spectrum of Propanal

Zingsheim¹,

Müller²,

Lewen³

et al. 2017

Proceedings of the 72nd International Symposium on Molecular Spectroscopy

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A detailed analysis of (sub-)millimeter-wave spectra of the vibrational ground state (υ = 0) combined with the energetically lowest excited vibrational state (υ 24 = 1; aldehyde torsion) of gauche-propanal (g-C 2 H 5 CHO) up to 500 GHz is presented. Both vibrational states, υ = 0 and υ 24 = 1, are treated with tunneling rotation interactions between their two respective tunneling states, which originate from two stable degenerate gauche-conformers; left-and right-handed configurations separated by a small potential barrier. Thanks to double-modulation double-resonance (DM-DR) measurements, important but weak c-type transitions connecting the tunneling states could be unambiguously assigned. In addition, Coriolis interaction as well as Fermi resonance between the two vibrational states needed to be taken into account to derive fits with experimental accuracy using Pickett's SPFIT program in a reduced axis system (RAS). Based on the rotational analysis, the fundamental vibrational frequency ν 24 of gauche-propanal is redetermined to 68.75037(30) cm −1 .

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Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry

Cited by 17 publications

References 38 publications

A theoretical study on CH2N2 isomers: structure and energetics

A theoretical study on CH2N2 isomers: structure and energetics

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

The (Sub-)Millimeter-Wave Spectrum of Propanal

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