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• W2066151642 endingPage "881" @default.
• W2066151642 startingPage "872" @default.
• W2066151642 abstract "Monoisotopic 80SeCF2 has been prepared, and high resolution (2.5−3.3×103 cm1) Fourier transform infrared spectra in the v3 (v0 431.053 cm−1) and v4 regions (v0 1208.790 cm1) have been recorded. The hitherto unknown rotational constants that were obtained by means of ground state combination differences assisted the search for microwave transitions of MSeCF2 species, M=76, 77, 78, 80, and 82, in the 5-26 GHz range and of millimeter wave transitions for M=78 and 80 in the 152-240 GHz region. Ground state constants up to quartic terms of the five isotopic species were determined by merging all available data. Excited state parameters of the v3=1 and v4=1 states were also determined. It is concluded that these states are unperturbed at the present level of accuracy, which is 4.5×10−4cm1 for the rms deviation of more than 6000 (v3) and 12000 IR transitions (v4). Ab initio calculations at the correlated levels of second order Møller-Plesset pertubation theory using different basis sets were performed. Experimental and theoretical results were combined to deduce effective (r0), average (rz and equilibrium (re) structural parameters. The equilibrium parameters are r(C-F) 1.309(2) Å, r(CSe) 1.739(2) Å and ∠(FCF) 107.74(4)°." @default.
• W2066151642 created "2016-06-24" @default.
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• W2066151642 date "1998-06-01" @default.
• W2066151642 modified "2023-10-18" @default.
• W2066151642 title "High resolution infrared, microwave, and millimeter wave spectra of SeCF2 structure determination assisted by ab initio calculations" @default.
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• W2066151642 doi "https://doi.org/10.1002/bbpc.19981020613" @default.
• W2066151642 hasPublicationYear "1998" @default.
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