Journal of Chemical Physics, Vol.100, No.11, 8096-8102, 1994
A Classical Trajectory Study of Cd2Hnc Isomerization
Classical trajectory studies of CD,HNC isomerization have been carried out using a simple potential energy function. Mode-specific effects are found to be small, and the fastest rate of reaction is observed for a microcanonical ensemble. Comparison with the CH3NC isomerization reaction reveals an unexpected inverse secondary isotope effect. Rotational excitation about the molecular axis is found to enhance the rate of reaction more than rotation perpendicular to this axis.
Keywords:OVERTONE-INDUCED ISOMERIZATION;METHYL ISOCYANIDE ISOMERIZATION;DYNAMICS;CH3NC-)CH3CN;DISSOCIATION;KINETICS;ROTATION