Journal of Chemical Physics, Vol.100, No.3, 2089-2103, 1994
Quantum Simulations of Nonlinear Resonance and Torsional Dynamics
A simple model of the vibrational dynamics of ABBA type sequentially bonded tetra-atomic molecules is investigated by quantum mechanical methods. The model Hamiltonian excludes bond stretching and asymmetric bending but includes the kinematic coupling between the torsional motion and symmetric bond bending which results in nonlinear resonances. The effect of this coupling on energy levels and the timescale of intramolecular energy transfer is evaluated and discussed in terms of both resonant and nonresonant effects.
Keywords:INTRAMOLECULAR VIBRATIONAL-RELAXATION;COHERENT ENERGY-TRANSFER;BOND FISSION REACTIONS;PEROXIDE POTENTIAL SURFACE;TRIATOMIC MODEL MOLECULE;HYDROGEN-PEROXIDE;UNIMOLECULAR REACTIONS;POLYATOMIC-MOLECULES;OVERTONE RELAXATION;CLASSICAL DYNAMICS