Classical dynamics of t r a n s-diimide: Intramolecular vibrational relaxation involving an active torsion

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Abstract
The classical dynamics of vibrationally excited trans-diimide (N2H2) were studied, focusing on the interaction of the torsion with the local NNH bends and NH stretches. Energy flow to and from the torsion is facilitated by nonlinear resonances between the NH stretch and a bend-torsion combination mode, as has been found for other types of vibrational motions. The significant frequency ratios for such combination resonances have been predicted by a simple, analytic model and verified using a local harmonic oscillator potential surface. Several of these resonances were observed for trans-diimide. Since the dominant couplings are primarily kinetic, these resonances should also be important in the torsional vibrational dynamics of other molecules.