Answers are grounded in this paper and cite their sources.
A near-equilibrium potential energy surface has been calculated for cyanoacetylene, HC3N, by means of the coupled electron pair approximation (CEPA) using a basis set of 118 contracted Gaussian-type orbitals, and from it vibration-rotation coupling constants αv and 1-type doubling constants qt and qJ t have been calculated for various isotopomers by standard perturbation theory. By the combination of experimental B 0 and theoretical αv values for six different isotopomers we were able to determine an accurate equilibrium geometry: r e(HC(1)) = 1·0624 Å, R 1e(C(1)C(2)) = 1·2058 Å, R2e(C(2)C(3)) = 1·3764 Å and R 3e(C(3)N) = 1·1605 Å. A conservative estimate of the error in the equilibrium bond lengths is 0·0005 Å.
No takes yet. Share an insight, caveat, or question.
Botschwina et al. (1993) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: