Bifurcations and phase-space structures in KCN molecular system

Abstract

In this work, we analyze the evolution of the phase-space structures of KCN molecular system as a function of the vibrational energy using Lagrangian descriptors. For low energies, the motion is mostly regular around the absolute minimum of the potential energy surface. As the energy increases, the phase space combines regions with regular and chaotic motion, a difference that is well captured by the Lagrangian descriptors. We show that the dynamics is mostly governed by the invariant manifolds of the stretch periodic orbits located at the top of one of the energetic barriers of the system. Furthermore, we show a perfect agreement between the bifurcation theory and the differences observed in the phase-space structures as the vibrational energy is modified. The accuracy of our calculations is also assessed by explicit comparison with the invariant manifolds computed using linear dynamics.