Computational study determines the dissociation energy and electronic lifetimes of the cyanide radical, highlighting refined spectroscopic properties for molecular analysis.
The dissociation energy (D₀) of CN is determined to be 7.65±0.06 eV. This corresponds to ΔHf(CN) = 105.3±1.5 kcal per mole. This result is obtained not only from extensive ab inition MRCI calculations using a very large Gaussian basis set, but also from extrapolation of the directly computed value by comparison of computed and experimental results for NO, C₂, and N₂. The lifetime of the υarcmin = 0 level of the violet (B²Σ⁺ → X²Σ⁺) system has been completed to be 62.4 ns. Lifetimes for the red (A²Π → X²Σ⁺) system decrease with increasing υarcmin, which is consistent both with recent experiment and calculations.
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W. et al. (1988) studied this question.
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