The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations
2003 | journal article. A publication with affiliation to the University of Göttingen.
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Huckauf, A., W. Jager, Peter Botschwina, and Rainer B. Oswald. "The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations." The Journal of Chemical Physics 119, no. 15 (2003): 7749-7755. https://doi.org/10.1063/1.1609978.
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Details
- Authors
- Huckauf, A.; Jager, W.; Botschwina, Peter; Oswald, Rainer B.
- Abstract
- Large-scale coupled cluster calculations have yielded an almost T-shaped equilibrium structure for the Ar-HCCCN van der Waals complex, with an equilibrium dissociation energy of D-e=221 cm(-1). The theoretical predictions are confirmed by pulsed-nozzle Fourier transform microwave spectroscopy in the frequency range from 3 to 26 GHz. Strong b-type and much weaker a-type transitions have been observed, and the N-14 nuclear quadrupole hyperfine components of the rotational transitions have been resolved. The spectral analysis has produced rotational, centrifugal distortion, and N-14 nuclear quadrupole coupling constants. Structural parameters describing a (vibrationally averaged) T-shaped complex geometry have been derived. (C) 2003 American Institute of Physics.
- Issue Date
- 2003
- Status
- published
- Publisher
- Amer Inst Physics
- Journal
- The Journal of Chemical Physics
- ISSN
- 1089-7690; 0021-9606
