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The rotational spectra, potential function, Born–Oppenheimer breakdown, and hyperfine structure of GeSe and GeTe

B.M. Giuliano, L. Bizzocchi, R. Sanchez, P. Villanueva, V. Cortijo, M.E. Sanz, J.U. Grabow

The pure rotational spectra of 18 and 21 isotopic species of GeSe and GeTe have been measured in the frequency range 5-24 GHz using a Fabry-Pe´rot-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(d(01)) 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 X(1)S(+) electronic state of both GeSe and GeTe. Additionally, the electric quadrupole and magnetic hyperfine interactions produced by the nuclei(73)Ge,(77)Se, and(125)Te were observed, yielding much improved quadrupole coupling constants and first determinations of the spin-rotation parameters.

The Journal of Chemical Physics
Volume 135, Number 8, Page 084301_1
2011 August

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Faculdade de Ciências da Universidade de Lisboa Universidade do Porto Faculdade de Ciências e Tecnologia da Universidade de Coimbra
Fundação para a Ciência e a Tecnologia COMPETE 2020 PORTUGAL 2020 União Europeia