INTERNAL DYNAMICS OF SIMPLE FLOPPY MOLECULES

The dynamical behavior of simple nonrigid molecules still attracts muc h interest both from experimentalists and theoreticians. On the one ha nd, modern laser-spectroscopic techniques like SEP allow for the detec tion of highly excited vibrational-rotational states of a molecule, an d advanced theoretical methods, on the other hand, are more and more a ble to calculate accurate potential energy surfaces and to simulate th e intramolecular dynamics. The aim of the present article was to contr ibute to the understanding of the dynamical properties of simple flopp y molecules by means of a comparative study of the two triatomics HCN and HO2. Continuing our earlier work, we start from an analysis of the potential energy surface topography, then we investigate the classica l dynamical behavior and the localization of the quantum states. Sever al conclusions of probably more general validity are drawn. (C) 1994 J ohn Wiley & Sons, Inc.