✍ Scribed by Zdeněk Slanina
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The available observed thermodynamic data on C,(g) formation have been combined with the species thermodynamical potential based on qnantum-chemical molecular parameters. The treatment yields for the difference in the ground-state energies between the linear and rhombic C., structures a value of -10.01 kJ/mol. * Dedicated to the forthcoming 50th anniversary of the pioneering observation of ions of small C, species by Hahn et al. [1,2]. ** Part LIV in the series Multimolecular Clusters and Their Isomerism; for part LIII, see ref.
📜 SIMILAR VOLUMES
Several existing unconditional methods for setting confidence intervals for the difference between binomial proportions are evaluated. Computationally simpler methods are prone to a variety of aberrations and poor coverage properties. The closely interrelated methods of Mee and Miettinen and Nurmine
Ab initio calculations have been carried out, indicating the ground state of CT is cyclic ( z 0.9 eV more stable than linear C$ ) but C, and CT have linear ground states. Calculations also indicate that the ring opening transition state in CT lies x2.3 eV above the ground state and is of near Csv sy
At high levels of ab initio theory (6-31G\*//4-31G), the most stable C4H:' isomer is indicated to be the nonplanar cyclobutadiene dication (la); the planar form, lb, is indicated to be 7.5 kcal/mol less stable. The second most stable C4Ha' isomer, the methylenecyclopropene dication, is indicated to