The microwave spectrum of cyanoformamide

Christiansen, J. J.

doi:10.1016/j.jms.2005.01.004

Cited by 5 publications

(13 citation statements)

References 13 publications

(17 reference statements)

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“…Despite the neglect of zero-point motions, these constants are very close to the measured values of 11328, 4281, and 3101 MHz, respectively (Christiansen 2005). The remaining discrepancy between the calculated equilibrium and experimental effective values of the rotational constants is due to the errors inherent to the theoretical methods applied and neglect of the vibrational anharmonicity.…”

Section: Ab Initio Calculations and Molecular Structuresupporting

confidence: 63%

“…The 15 vibrational degrees of freedom of the cyanoformamide molecule include 11 in-plane modes of A 0 symmetry and 4 out-of-plane modes of A 00 symmetry. Using the computed equilibrium structure and harmonic force field, we can determine the quartic centrifugal distortion constants, all of which are in excellent agreement with experimental values of Christiansen (2005).…”

Section: Ab Initio Calculations and Molecular Structuresupporting

confidence: 60%

“…Both infrared and Raman spectra of cyanoformamide in condensed phases have been measured, leading to an approximate knowledge of the vibrational wavenumbers (Desseyn et al 1975). Until quite recently, the microwave spectrum of the gas-phase species had not been determined at all, but the spectrum has now been reported in the range 18-40 GHz and analyzed to experimental uncertainty in terms of a Watson A-reduced asymmetric top Hamiltonian (Christiansen 2005). In addition, Christiansen (2005) was able to determine the dipole moment components to be j a j ¼ 2:25(10) D and j b j ¼ 3:43(10) D, indicating that both a-type and b-type transitions are quite strong.…”

mentioning

confidence: 99%

“…Until quite recently, the microwave spectrum of the gas-phase species had not been determined at all, but the spectrum has now been reported in the range 18-40 GHz and analyzed to experimental uncertainty in terms of a Watson A-reduced asymmetric top Hamiltonian (Christiansen 2005). In addition, Christiansen (2005) was able to determine the dipole moment components to be j a j ¼ 2:25(10) D and j b j ¼ 3:43(10) D, indicating that both a-type and b-type transitions are quite strong. The rotational and distortion constants reported by Christiansen (2005) are useful for the prediction of higher frequency lines throughout the millimeter-wave (30-300 GHz) and submillimeter-wave region (300 GHz to 1 THz) of the spectrum.…”

mentioning

confidence: 99%

“…In addition, Christiansen (2005) was able to determine the dipole moment components to be j a j ¼ 2:25(10) D and j b j ¼ 3:43(10) D, indicating that both a-type and b-type transitions are quite strong. The rotational and distortion constants reported by Christiansen (2005) are useful for the prediction of higher frequency lines throughout the millimeter-wave (30-300 GHz) and submillimeter-wave region (300 GHz to 1 THz) of the spectrum. In this paper, we report the rotational spectrum of cyanoformamide throughout the spectral region from 140 to 360 GHz.…”

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confidence: 99%

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The Millimeter‐ and Submillimeter‐Wave Spectrum of Cyanoformamide

Winnewisser¹,

Medvedev²,

Lucia³

et al. 2005

ASTROPHYS J SUPPL S

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The organic species cyanoformamide (NCCONH 2 ) is the cyano (CN) derivative of formamide (NH 2 CHO), a known interstellar molecule with a role in the synthesis of nucleic acid precursors under prebiotic conditions. Until quite recently, the rotational spectrum of cyanoformamide had not been studied. Based partially on the results of a newly published microwave study and on the results of our ab initio calculations, we have measured and assigned 2691 transitions of the millimeter-and submillimeter-wave spectrum of this molecule through 360 GHz with the fastscan submillimeter spectroscopic technique (FASSST). These transitions have been added to the previously measured 135 microwave transitions to produce a global data set of 2826 transitions that was analyzed to within experimental accuracy with a standard asymmetric-top fitting procedure. With the determined spectroscopic constants and dipole moment components, we are able to predict the frequencies and intensities of many additional lines through 400 GHz. Cyanoformamide can now be searched for over a wide frequency range in likely interstellar sources such as hot molecular cores.

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Section: Ab Initio Calculations and Molecular Structuresupporting

confidence: 63%

Section: Ab Initio Calculations and Molecular Structuresupporting

confidence: 60%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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