✍ Scribed by Bethany Brupbacher-Gatehouse; Patrick Rupper
No coin nor oath required. For personal study only.
High-resolution Fourier transform microwave spectra of the unstable species ClPO 2 have been measured, and the P and Cl spin-rotation coupling constants have been determined from the resolved hyperfine splittings. These constants have been used to derive the absolute nuclear shielding parameters for the Cl and P nuclei of ClPO 2 . Ab initio values for the spin-rotation coupling constants have also been calculated theoretically; the results are compared with the experimental determinations.
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The rotational \(J=1-0\) transitions of nine different isotopomers of ethinylisocyanide. \(\mathrm{H} \cdots \mathrm{C} \equiv \mathrm{C}-\mathrm{NC}\), were measured with high resolution using a pulsed molecular beam microwave Fourier transform (MB-MWFT) spectrometer. The analysis of the complex hy
## Abstract MO calculations based on the finite perturbation theory in the INDO approximation have been carried out on selenophene, eighteen of its monosubstituted derivatives and benzo (b)selenophene. The calculated nuclear spin coupling constants satisfactorily reproduce signs, magnitudes, intern
## Abstract Good performance of segmented contracted basis sets XZP, where __X__ = D, T, Q and 5, for obtaining H~2~O, H~2~, HF, F~2~ and F~2~O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit e
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor