Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 132-138 |
| Seitenumfang | 7 |
| Fachzeitschrift | Chemical physics |
| Jahrgang | 346 |
| Ausgabenummer | 1-3 |
| Publikationsstatus | Veröffentlicht - 4 Mai 2008 |
Abstract
Cyanoacetylene enriched in deuterium was used to record pure rotational transitions of DC3N and its rare 13C and 15N isotopic species by employing Fourier transform microwave (FTMW) spectroscopy on a supersonic-jet expansion at centimeter wavelengths (8.2-25.4 GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82-900 GHz). In addition, submillimeter wave measurements (304-897 GHz) have been performed for DC3N in its v7 = 1 lowest excited vibrational state. Hyperfine structure caused by the 14N and D nuclei has been resolved in the FTMW spectra. Quantum-chemical calculations have been performed on the hyperfine structure parameters at the coupled-cluster level (CCSD(T)) with up to core-polarized quintuple zeta basis-sets and were found to be in excellent agreement with experimental data as far as these were available. Vibrational corrections on the quadrupole coupling parameters have been evaluated at the MP2 level employing a quadruple zeta basis-set. The present and previous data were fit simultaneously to obtain accurate predictions for the identification of these species in space.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Allgemeine Physik und Astronomie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Chemical physics, Jahrgang 346, Nr. 1-3, 04.05.2008, S. 132-138.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N
AU - Spahn, Holger
AU - Müller, Holger S.P.
AU - Giesen, Thomas F.
AU - Grabow, Jens Uwe
AU - Harding, Michael E.
AU - Gauss, Jürgen
AU - Schlemmer, Stephan
N1 - Funding Information: We are indebted to Prof. Axel Klein and his group for preparation of the HC 3 N sample used in the present investigations. We are also very grateful to Dr. Frank Lewen for providing the superlattice multiplier and to Christian Endres for some initial help with this device. We thank the Laboratoire Européen Associé de Spectroscopie Moléculaire ‘LEA-HiRes’ for financial support. Additional funding has been provided by the Deutsche Forschungsgemeinschaft (DFG), in Cologne also within the Sonderforschungsbereich (SFB) 494. Recently, the CDMS and H.S.P.M. have been supported by the Bundesministerium für Bildung und Forschung (BMBF) administered through Deutsches Zentrum für Luft- und Raumfahrt (DLR). Further financial resources have been furnished by the Länder Nordrhein-Westfalen, Niedersachsen, and Hessen.
PY - 2008/5/4
Y1 - 2008/5/4
N2 - Cyanoacetylene enriched in deuterium was used to record pure rotational transitions of DC3N and its rare 13C and 15N isotopic species by employing Fourier transform microwave (FTMW) spectroscopy on a supersonic-jet expansion at centimeter wavelengths (8.2-25.4 GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82-900 GHz). In addition, submillimeter wave measurements (304-897 GHz) have been performed for DC3N in its v7 = 1 lowest excited vibrational state. Hyperfine structure caused by the 14N and D nuclei has been resolved in the FTMW spectra. Quantum-chemical calculations have been performed on the hyperfine structure parameters at the coupled-cluster level (CCSD(T)) with up to core-polarized quintuple zeta basis-sets and were found to be in excellent agreement with experimental data as far as these were available. Vibrational corrections on the quadrupole coupling parameters have been evaluated at the MP2 level employing a quadruple zeta basis-set. The present and previous data were fit simultaneously to obtain accurate predictions for the identification of these species in space.
AB - Cyanoacetylene enriched in deuterium was used to record pure rotational transitions of DC3N and its rare 13C and 15N isotopic species by employing Fourier transform microwave (FTMW) spectroscopy on a supersonic-jet expansion at centimeter wavelengths (8.2-25.4 GHz) and by using long-path absorption spectroscopy at millimeter and submillimeter wavelengths (82-900 GHz). In addition, submillimeter wave measurements (304-897 GHz) have been performed for DC3N in its v7 = 1 lowest excited vibrational state. Hyperfine structure caused by the 14N and D nuclei has been resolved in the FTMW spectra. Quantum-chemical calculations have been performed on the hyperfine structure parameters at the coupled-cluster level (CCSD(T)) with up to core-polarized quintuple zeta basis-sets and were found to be in excellent agreement with experimental data as far as these were available. Vibrational corrections on the quadrupole coupling parameters have been evaluated at the MP2 level employing a quadruple zeta basis-set. The present and previous data were fit simultaneously to obtain accurate predictions for the identification of these species in space.
KW - Cyanoacetylene
KW - Fourier transform microwave spectroscopy
KW - Hyperfine structure
KW - Interstellar molecule
KW - Quantum-chemical calculations
KW - Rotational spectroscopy
KW - Submillimeter wave spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=42649118118&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2007.12.018
DO - 10.1016/j.chemphys.2007.12.018
M3 - Article
AN - SCOPUS:42649118118
VL - 346
SP - 132
EP - 138
JO - Chemical physics
JF - Chemical physics
SN - 0301-0104
IS - 1-3
ER -