Theoretical study of the dissociation energy and the red and violet band systems of CN

Abstract

The dissociation energy (D<SUB>0</SUB>) of CN is determined to be 7.65±0.06 eV. This corresponds to ΔH<SUB>f</SUB>(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, C<SUB>2</SUB>, and N<SUB>2</SUB>. The lifetime of the υarcmin = 0 level of the violet (B<SUP>2</SUP>Σ<SUP>+</SUP> → X<SUP>2</SUP>Σ<SUP>+</SUP>) system has been completed to be 62.4 ns. Lifetimes for the red (A<SUP>2</SUP>Π → X<SUP>2</SUP>Σ<SUP>+</SUP>) system decrease with increasing υarcmin, which is consistent both with recent experiment and calculations.