Periodic orbits and vibrational wave functions for DCP: nonlinear resonances in isotopically substituted molecules |
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| Authors: | Stavros C Farantos Christian Beck Reinhard Schinke |
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| Institution: | Institute of Electronic Structure and Laser Foundation for Research and Technology, Hellas, and Department of Chemistry University of Crete, 711 10 Iraklion, Crete, Greece, GR
Max-Planck-Institut für Str?mungsforschung, D-37073 G?ttingen, Germany, DE
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| Abstract: | We investigate, by means of classical and quantum mechanics, how isotopic substitution (H/D) affects the vibrational dynamics
of HCP. The analysis of periodic orbits, including the location of the principal families as well as saddle node bifurcations,
reveals a totally different picture for the phase-space resonance structure for HCP and DCP. While HCP is characterized by
a 1:2 resonance between the CP stretch and the bending mode, DCP shows a 1:2 resonance between the two stretching degrees
of freedom. Saddle node bifurcations, which are associated with large-amplitude motion of H/D moving from the C- to the P-end,
appear at considerably higher energies in DCP than in HCP. These results are in accord with exact quantum mechanical calculations
of the vibrational levels.
Received: 24 June 1998 / Accepted: 10 August 1998 / Published online: 9 October 1998 |
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| Keywords: | : Vibrational spectroscopy Highly excited states Periodic orbits Bifurcations |
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