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

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

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

Organisationseinheiten

Externe Organisationen

  • Georg-August-Universität Göttingen
  • Harvard University
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)3108-3115
Seitenumfang8
FachzeitschriftJournal of Chemical Physics
Jahrgang109
Ausgabenummer8
PublikationsstatusVeröffentlicht - 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%.

ASJC Scopus Sachgebiete

Zitieren

The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations. / Botschwina, P.; Heyl, Ä; Chen, W. et al.
in: Journal of Chemical Physics, Jahrgang 109, Nr. 8, 1998, S. 3108-3115.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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, Jg. 109, Nr. 8, S. 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 ; Jahrgang 109, Nr. 8. S. 3108-3115.
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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 {\AA}) 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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Download

TY - JOUR

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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