The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations

Research output: Contribution to journal › Article › Research › peer review

Authors

  • P. Botschwina
  • Ä Heyl
  • W. Chen
  • M. C. McCarthy
  • J. U. Grabow
  • M. J. Travers
  • P. Thaddeus

Research Organisations

External Research Organisations

  • University of Göttingen
  • Harvard University
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Details

Original languageEnglish
Pages (from-to)3108-3115
Number of pages8
JournalJournal of Chemical Physics
Volume109
Issue number8
Publication statusPublished - 1998

Abstract

Rotational spectra of HC4NC and HC6NC, linear molecules of interest to interstellar cloud chemistry, were recorded by Fourier transform microwave spectroscopy, and the ground state rotational constants were determined to be 1401.18227(7) and 582.5203(1) MHz. Nitrogen quadrupole hyperfine structure could be observed for HC4NC. On the basis of coupled cluster calculations including connected triple substitutions accurate equilibrium structures (uncertainty in bond lengths ca. 0.0005 Å) could be established for both species. The equilibrium dipole moments, predicted to be -3.25 and -3.49 D for HC4NC and HC6NC, respectively, exhibit large correlation effects of 30% and 33%.

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Cite this

The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations. / Botschwina, P.; Heyl, Ä; Chen, W. et al.
In: Journal of Chemical Physics, Vol. 109, No. 8, 1998, p. 3108-3115.

Research output: Contribution to journal › Article › Research › peer review

Botschwina, P, Heyl, Ä, Chen, W, McCarthy, MC, Grabow, JU, Travers, MJ & Thaddeus, P 1998, 'The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations', Journal of Chemical Physics, vol. 109, no. 8, pp. 3108-3115. https://doi.org/10.1063/1.476515
Botschwina, P., Heyl, Ä., Chen, W., McCarthy, M. C., Grabow, J. U., Travers, M. J., & Thaddeus, P. (1998). The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations. Journal of Chemical Physics, 109(8), 3108-3115. https://doi.org/10.1063/1.476515
Botschwina P, Heyl Ä, Chen W, McCarthy MC, Grabow JU, Travers MJ et al. The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations. Journal of Chemical Physics. 1998;109(8):3108-3115. doi: 10.1063/1.476515
Botschwina, P. ; Heyl, Ä ; Chen, W. et al. / The isocyanopolyynes HC4NC and HC6NC : Microwave spectra and ab initio calculations. In: Journal of Chemical Physics. 1998 ; Vol. 109, No. 8. pp. 3108-3115.
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T1 - The isocyanopolyynes HC4NC and HC6NC

T2 - Microwave spectra and ab initio calculations

AU - Botschwina, P.

AU - Heyl, Ä

AU - Chen, W.

AU - McCarthy, M. C.

AU - Grabow, J. U.

AU - Travers, M. J.

AU - Thaddeus, P.

PY - 1998

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AB - Rotational spectra of HC4NC and HC6NC, linear molecules of interest to interstellar cloud chemistry, were recorded by Fourier transform microwave spectroscopy, and the ground state rotational constants were determined to be 1401.18227(7) and 582.5203(1) MHz. Nitrogen quadrupole hyperfine structure could be observed for HC4NC. On the basis of coupled cluster calculations including connected triple substitutions accurate equilibrium structures (uncertainty in bond lengths ca. 0.0005 Å) could be established for both species. The equilibrium dipole moments, predicted to be -3.25 and -3.49 D for HC4NC and HC6NC, respectively, exhibit large correlation effects of 30% and 33%.

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