An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r,(CH) = 1. 1.1961 A and R\*,(CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each
Calculated Spectroscopic Constants and the Equilibrium Geometry of HCNH+
β Scribed by P. Botschwina; A. Heyl; M. Horn; J. Flugge
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 508 KB
- Volume
- 163
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the
Using a large basis set of 220 contracted Gaussian-type orbitals and the coupled cluster single-, double-, and perturbative triple-excitation ( \(\operatorname{CSD}(\mathrm{T})\) ) method, the equilibrium geometry of the astrochemically important molecule \(\mathrm{H}_{2} \mathrm{C}_{4}\) is determi