Regular/irregular phase space structure of HCN/HNC

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Abstract
A detailed 3D classical nonlinear mechanical analysis of HCN/HNC system is carried out and the results are compared with 2D quantum mechanical vibrational calculations as well as with the recent 3D quantum calculations of Bacic and Light. HCN is marked by regular behavior which persists at high energies when the stretching modes are excited. Chaotic trajectories located in the HNC well are those which lead to isomerization of HNC. The regular/irregular phase space structure agrees well with the corresponding assignment of quantum states. A multiple resonance among the vibrational modes of HCN, located at the top of the effective barrier of isomerization, is considered as the classical cause of the lack of delocalization of the wave functions found in the 3D quantum calculations.