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Recent works have shown that the spectroscopic access to highly-excitedstates provides enough information to characterize transition states inisomerization reactions. Here, we show that the transition state of the bondbreaking HCN-HNC isomerization reaction can also be achieved with thetwo-dimensional limit of the algebraic vibron model. We describe the system'sbending vibration with the algebraic Hamiltonian and use its classical limit tocharacterize the transition state. Using either the coherent state formalism ora recently proposed approach by Baraban et al. [ Science 2015 , 350 , 1338], weobtain an accurate description of the isomerization transition state. Inaddition, we show that the energy level dynamics and the transition state wavefunction structure indicate that the spectrum in the vicinity of theisomerization saddle point can be understood in terms of the formalism forexcited state quantum phase transitions.

Calculation of Transition State Energies in the HCN-HNC Isomerization with an Algebraic Model