Details
| Original language | English |
|---|---|
| Article number | 084303 |
| Journal | Journal of Chemical Physics |
| Volume | 135 |
| Issue number | 8 |
| Publication status | Published - 28 Aug 2011 |
Abstract
The pure rotational spectra of 18 and 21 isotopic species of GeSe and GeTe have been measured in the frequency range 5-24GHz using a Fabry-Pérot- type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by a combined dc discharge/laser ablation technique and stabilized in supersonic jets of Ne. Global multi-isotopologue analyses of the derived rotational data, together with literature high-resolution infrared data, produced very precise Dunham parameters, as well as rotational constant Born-Oppenheimer breakdown (BOB) coefficients (δ01) for Ge, Se, and Te. A direct fit of the same datasets to an appropriate radial Hamiltonian yielded analytic potential-energy functions and BOB radial functions for the X1Σ+ electronic state of both GeSe and GeTe. Additionally, the electric quadrupole and magnetic hyperfine interactions produced by the nuclei 73Ge, 77Se, and 125Te were observed, yielding much improved quadrupole coupling constants and first determinations of the spin-rotation parameters.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 135, No. 8, 084303, 28.08.2011.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The rotational spectra, potential function, Born-Oppenheimer breakdown, and hyperfine structure of GeSe and GeTe
AU - Giuliano, Barbara M.
AU - Bizzocchi, Luca
AU - Sanchez, Raquel
AU - Villanueva, Pablo
AU - Cortijo, Vanessa
AU - Sanz, M. Eugenia
AU - Grabow, Jens Uwe
N1 - Funding Information: The author are grateful to H. Uehara for providing us the list of GeSe transitions previously measured in the IR region. We are also indebted to R. J. Le Roy who supplied us with a modified version of his DPOTFIT 1.1 code. L.B. and B.M.G. gratefully acknowledge support from the Science and Technology Foundation (FCT, Portugal) through the Fellowships SFRH/BPD/62966/2009 (LB) and SFRH/BPD/44689/2008 (BMG). J.-U.G. gratefully acknowledges support from the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen. R.S., P.V., V.C., and M.E.S. thank for support from the Ministerio de Ciencia y Tecnología (Grant No. HA02-14). B.M.G. thanks the Dipartimento di Chimica “G. Ciamician” and the University of Bologna for their support.
PY - 2011/8/28
Y1 - 2011/8/28
N2 - The pure rotational spectra of 18 and 21 isotopic species of GeSe and GeTe have been measured in the frequency range 5-24GHz using a Fabry-Pérot- type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by a combined dc discharge/laser ablation technique and stabilized in supersonic jets of Ne. Global multi-isotopologue analyses of the derived rotational data, together with literature high-resolution infrared data, produced very precise Dunham parameters, as well as rotational constant Born-Oppenheimer breakdown (BOB) coefficients (δ01) for Ge, Se, and Te. A direct fit of the same datasets to an appropriate radial Hamiltonian yielded analytic potential-energy functions and BOB radial functions for the X1Σ+ electronic state of both GeSe and GeTe. Additionally, the electric quadrupole and magnetic hyperfine interactions produced by the nuclei 73Ge, 77Se, and 125Te were observed, yielding much improved quadrupole coupling constants and first determinations of the spin-rotation parameters.
AB - The pure rotational spectra of 18 and 21 isotopic species of GeSe and GeTe have been measured in the frequency range 5-24GHz using a Fabry-Pérot- type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by a combined dc discharge/laser ablation technique and stabilized in supersonic jets of Ne. Global multi-isotopologue analyses of the derived rotational data, together with literature high-resolution infrared data, produced very precise Dunham parameters, as well as rotational constant Born-Oppenheimer breakdown (BOB) coefficients (δ01) for Ge, Se, and Te. A direct fit of the same datasets to an appropriate radial Hamiltonian yielded analytic potential-energy functions and BOB radial functions for the X1Σ+ electronic state of both GeSe and GeTe. Additionally, the electric quadrupole and magnetic hyperfine interactions produced by the nuclei 73Ge, 77Se, and 125Te were observed, yielding much improved quadrupole coupling constants and first determinations of the spin-rotation parameters.
UR - http://www.scopus.com/inward/record.url?scp=80052402920&partnerID=8YFLogxK
U2 - 10.1063/1.3624728
DO - 10.1063/1.3624728
M3 - Article
AN - SCOPUS:80052402920
VL - 135
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 8
M1 - 084303
ER -