TY - JOUR

T1 - The rotational spectra, potential function, Born-Oppenheimer breakdown, and magnetic shielding of SnSe and SnTe

AU - Bizzocchi, Luca

AU - Giuliano, Barbara M.

AU - Hess, Mareike

AU - Grabow, Jens Uwe

N1 - Funding Information: The authors are grateful to R. J. Le Roy for providing us a modified version of his DPOTFIT 1.0 code. One of the authors (L.B.) thanks the University of Bologna for financial support (Marco Polo Project). Another author (J.-U.G.) gratefully acknowledges support from the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen.

PY - 2007

Y1 - 2007

N2 - The pure rotational spectra of 27 isotopic species of SnSe and SnTe have been measured in the frequency range of 5-24 GHz using a Fabry-Pérot-type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by laser ablation of suitable target rods and were stabilized in supersonic jets of Ar. Global multi-isotopolog analyses of all available high-resolution data produced spectroscopic Dunham parameters y01, y11, y21, Y31. Y02, and y12 for both species, as well as Born-Oppenheimer breakdown (BOB) coefficients δ01 for Sn, Se, and Te. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the X 1S+ Σ+ ectronic state of both SnSe and SnTe. Additionally, the magnetic hyperfine interaction produced by the dipolar nuclei 119Sn, 117Sn, 77Se, and 125Te was observed, yielding first determinations of the corresponding spin-rotation coupling constants.

AB - The pure rotational spectra of 27 isotopic species of SnSe and SnTe have been measured in the frequency range of 5-24 GHz using a Fabry-Pérot-type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by laser ablation of suitable target rods and were stabilized in supersonic jets of Ar. Global multi-isotopolog analyses of all available high-resolution data produced spectroscopic Dunham parameters y01, y11, y21, Y31. Y02, and y12 for both species, as well as Born-Oppenheimer breakdown (BOB) coefficients δ01 for Sn, Se, and Te. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the X 1S+ Σ+ ectronic state of both SnSe and SnTe. Additionally, the magnetic hyperfine interaction produced by the dipolar nuclei 119Sn, 117Sn, 77Se, and 125Te was observed, yielding first determinations of the corresponding spin-rotation coupling constants.

UR - http://www.scopus.com/inward/record.url?scp=34047112393&partnerID=8YFLogxK

U2 - 10.1063/1.2710266

DO - 10.1063/1.2710266

M3 - Article

AN - SCOPUS:34047112393

VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

M1 - 114305

ER -