Computational Materials Science Center: PUBLICATIONS

Nonlinear Coupling Between Rotation and Internal Vibration in Simple Molecular Systems

Y. Li and E. Blaisten-Barojas
Institute for Computational Sciences and Informatics
George Mason University, Fairfax, VA 22030

A Hamiltonian is proposed to describe the coupling between vibration and rotation in a molecular system. The time behavior of such system exhibits both regular and irregular motion for different energies and different values of the coupling parameter. There is a dramatic manifestation of the transition between the two types of dynamics that defines parametric regions of regular and irregular behavior. The Lyapunov exponent, phase portraits, Poincare sections, and power spectra are calculated. The computer simulations show that the vibrational anharmonicity favors the regular behavior of the system.

J. of Physics B., 30, 309 (1997)
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