Highly excited motion in molecules: Saddle-node bifurcations and their 
fingerprints in vibrational spectra

Joyeux, M.; Farantos, S. C.; Schinke, R.

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Highly excited motion in molecules: Saddle-node bifurcations and their fingerprints in vibrational spectra

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Schinke, R.
Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Joyeux, M., Farantos, S. C., & Schinke, R. (2002). Highly excited motion in molecules: Saddle-node bifurcations and their fingerprints in vibrational spectra. Journal of Physical Chemistry A, 106(22), 5407-5421.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-177D-1

Abstract

The vibrational motion of highly excited molecules is discussed in terms of exact quantum and classical mechanics calculations, employing global potential energy surfaces, as well as in terms of a spectroscopic Hamiltonian and its semiclassical limit. The main focus is saddle-node bifurcations and their influence on the spectrum. The general features are illustrated by three examples, which despite their quite different intramolecular motions have several aspects in common: HCP, HOCl, and HOBr. In all three cases a 1:2 Fermi resonance is the ultimate cause of the complications observed in the spectra.