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TIME-FREQUENCY ANALYSIS OF CLASSICAL TRAJECTORIES OF POLYATOMIC MOLECULES

2001; World Scientific; Volume: 11; Issue: 05 Linguagem: Inglês

10.1142/s0218127401002766

1793-6551

Luz V. Vela-Arevalo, Stephen Wiggins,

Spectroscopy and Quantum Chemical Studies

We present a new method of frequency analysis for Hamiltonian Systems of 3 degrees of freedom and more. The method is based on the concept of instantaneous frequency extracted numerically from the continuous wavelet transform of the trajectories. Knowing the time-evolution of the frequencies of a given trajectory, we can define a frequency map, resonances, and diffusion in frequency space as an indication of chaos. The time-frequency analysis method is applied to the Baggott Hamiltonian to characterize the global dynamics and the structure of the phase space in terms of resonance channels. This 3-degree-of-freedom system results from the classical version of the quantum Hamiltonian for the water molecule given by Baggott [1988]. Since another first integral of the motion exists, the so-called Polyad number, the system can be reduced to 2 degrees of freedom. The dynamics is therefore simplified and we give a complete characterization of the phase space, and at the same time we could validate the results of the time-frequency analysis.