Transition from order to chaos in a floppy molecule: LiNC/LiCN

The transition from order to chaos in molecular systems of low dimensionality is best understood with the aid of the rigorous Kolmogorov–Arnold–Moser theorem. However, in the late 1970s, some authors proposed a less abstract criterion, which is based on extreme sensitivity to initial conditions exhibited by chaotic trajectories and that has a straightforward connection to features of the potential energy surface. An extension of this criterion is proposed and applied to the study of the floppy system LiNC/LiCN. The correspondence with the quantum results is also discussed.