TY - JOUR

T1 - Rotational spectra, potential function, Born-Oppenheimer breakdown and magnetic shielding of SiSe and SiTe

AU - Giuliano, Barbara M.

AU - Bizzocchi, Luca

AU - Grabow, Jens Uwe

N1 - Funding Information: We are grateful to R.J. Le Roy for providing us a modified version of his dpotfit 1.1 code. L.B. thanks the University of Bologna for financial support (Marco Polo Project). J.-U.G. gratefully acknowledges support from the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen.

PY - 2008/9

Y1 - 2008/9

N2 - The pure rotational spectra of 18 isotopic species of SiSe (8) and SiTe (10) have been measured in their X1Σ+ electronic state with a pulsed-jet resonator Fourier transform microwave spectrometer. The molecules were prepared by a combined DC discharge/laser ablation technique and stabilised in a supersonic jet of Ar. Global multi-isotopologue analyses yielded spectroscopic Dunham parameters Y01, Y11, Y21, Y31 and Y02 for both species, as well as effective Born-Oppenheimer breakdown (BOB) coefficients δ01 for Si, 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 X1Σ+ electronic state of both SiSe and SiTe. Additionally, the magnetic hyperfine interactions produced by the uneven mass number A nuclei 29Si, 77Se and 125Te were observed, yielding first determinations of the corresponding nuclear spin-rotation coupling constants.

AB - The pure rotational spectra of 18 isotopic species of SiSe (8) and SiTe (10) have been measured in their X1Σ+ electronic state with a pulsed-jet resonator Fourier transform microwave spectrometer. The molecules were prepared by a combined DC discharge/laser ablation technique and stabilised in a supersonic jet of Ar. Global multi-isotopologue analyses yielded spectroscopic Dunham parameters Y01, Y11, Y21, Y31 and Y02 for both species, as well as effective Born-Oppenheimer breakdown (BOB) coefficients δ01 for Si, 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 X1Σ+ electronic state of both SiSe and SiTe. Additionally, the magnetic hyperfine interactions produced by the uneven mass number A nuclei 29Si, 77Se and 125Te were observed, yielding first determinations of the corresponding nuclear spin-rotation coupling constants.

KW - Born-Oppenheimer breakdown

KW - Direct potential fit

KW - Rotational spectroscopy

KW - Silicon selenide

KW - Silicon telluride

KW - Spin-rotation coupling

UR - http://www.scopus.com/inward/record.url?scp=50149107357&partnerID=8YFLogxK

U2 - 10.1016/j.jms.2008.03.008

DO - 10.1016/j.jms.2008.03.008

M3 - Article

AN - SCOPUS:50149107357

VL - 251

SP - 261

EP - 267

JO - Journal of molecular spectroscopy

JF - Journal of molecular spectroscopy

SN - 0022-2852

IS - 1-2

ER -