Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 163-172 |
| Seitenumfang | 10 |
| Fachzeitschrift | Journal of molecular structure |
| Jahrgang | 795 |
| Ausgabenummer | 1-3 |
| Publikationsstatus | Veröffentlicht - 21 Aug. 2006 |
Abstract
The characterization of tellurium selenide in its electronic ground state (X0+∑-) was possible by using LASER-ablation to isolate the diatomic in a pulsed molecular beam and by applying Fourier transform microwave spectroscopy to obtain the pure rotational spectrum. Employing a global multi-isotopologue analysis to transitions of 43 isotopologues of TeSe in seven vibrational states spectroscopic Dunham parameters Yℓ, m, Born-Oppenheimer breakdown coefficients δℓ, m, the equilibrium bond lengths re, as well as the vibration parameters ωe and ωexe were obtained for all analysed isotopologues. For low vibrational states, the Morse-potential function describes the TeSe-potential very well and provides an estimate of the maximum dissociation energy for this semi-metal compound. In addition, the isotopologue independent molecular constants Uℓ, m and the corresponding Born-Oppenheimer breakdown coefficients Δℓ, m were determined. Quite large coefficients Δ0, 1Te and Δ0, 1Se were necessary for Watson's reference isotopologue independent analysis. This is rationalized by the interaction between the two sublevels of the electronic 3Σ-state. Also the magnetic spin-rotation coupling constants that were achieved for some of the isotopologues reflect this electronic ground state. Field shift effects are found to be negligible.
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- Chemie (insg.)
- Analytische Chemie
- Chemie (insg.)
- Spektroskopie
- Chemie (insg.)
- Organische Chemie
- Chemie (insg.)
- Anorganische Chemie
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in: Journal of molecular structure, Jahrgang 795, Nr. 1-3, 21.08.2006, S. 163-172.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - The pure rotational spectrum of TeSe
T2 - Rotational parameters, Born-Oppenheimer breakdown corrections, and hyperfine constants
AU - Banser, Deike
AU - Grabow, Jens Uwe
AU - Cocinero, Emilio J.
AU - Lesarri, Alberto
AU - Alonso, José L.
N1 - Funding Information: Funding through a bi-lateral exchange program by the Deutscher Akademischer Austauschdienst (DAAD, PPP D/0246239) and the Spanish ministry of education (Acciones Integradas, HA-2002-0014) is gratefully acknowledged. J.-U.G thanks the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen; A.L. and J.L.A. thank the Ministerio de Ciencia y Tecnología (BQU2003-03275) and the Junta de Castilla y Leon (VA012 C05). We like to thank Melanie Schnell, Hannover, for quantum-chemical calculations as well as Robert LeRoy, Waterloo, and Stephen Cooke, Vancouver, for valuable discussions.
PY - 2006/8/21
Y1 - 2006/8/21
N2 - The characterization of tellurium selenide in its electronic ground state (X0+∑-) was possible by using LASER-ablation to isolate the diatomic in a pulsed molecular beam and by applying Fourier transform microwave spectroscopy to obtain the pure rotational spectrum. Employing a global multi-isotopologue analysis to transitions of 43 isotopologues of TeSe in seven vibrational states spectroscopic Dunham parameters Yℓ, m, Born-Oppenheimer breakdown coefficients δℓ, m, the equilibrium bond lengths re, as well as the vibration parameters ωe and ωexe were obtained for all analysed isotopologues. For low vibrational states, the Morse-potential function describes the TeSe-potential very well and provides an estimate of the maximum dissociation energy for this semi-metal compound. In addition, the isotopologue independent molecular constants Uℓ, m and the corresponding Born-Oppenheimer breakdown coefficients Δℓ, m were determined. Quite large coefficients Δ0, 1Te and Δ0, 1Se were necessary for Watson's reference isotopologue independent analysis. This is rationalized by the interaction between the two sublevels of the electronic 3Σ-state. Also the magnetic spin-rotation coupling constants that were achieved for some of the isotopologues reflect this electronic ground state. Field shift effects are found to be negligible.
AB - The characterization of tellurium selenide in its electronic ground state (X0+∑-) was possible by using LASER-ablation to isolate the diatomic in a pulsed molecular beam and by applying Fourier transform microwave spectroscopy to obtain the pure rotational spectrum. Employing a global multi-isotopologue analysis to transitions of 43 isotopologues of TeSe in seven vibrational states spectroscopic Dunham parameters Yℓ, m, Born-Oppenheimer breakdown coefficients δℓ, m, the equilibrium bond lengths re, as well as the vibration parameters ωe and ωexe were obtained for all analysed isotopologues. For low vibrational states, the Morse-potential function describes the TeSe-potential very well and provides an estimate of the maximum dissociation energy for this semi-metal compound. In addition, the isotopologue independent molecular constants Uℓ, m and the corresponding Born-Oppenheimer breakdown coefficients Δℓ, m were determined. Quite large coefficients Δ0, 1Te and Δ0, 1Se were necessary for Watson's reference isotopologue independent analysis. This is rationalized by the interaction between the two sublevels of the electronic 3Σ-state. Also the magnetic spin-rotation coupling constants that were achieved for some of the isotopologues reflect this electronic ground state. Field shift effects are found to be negligible.
KW - Born-Oppenheimer breakdown
KW - Laser-ablation
KW - Rotational spectroscopy
KW - Spin-rotation coupling
KW - Tellurium selenide
UR - http://www.scopus.com/inward/record.url?scp=33747182191&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2006.02.041
DO - 10.1016/j.molstruc.2006.02.041
M3 - Article
AN - SCOPUS:33747182191
VL - 795
SP - 163
EP - 172
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
IS - 1-3
ER -