X. Chang, Donald L. Thompson and Lionel M. Raff
Chem. Phys. Lett. 206, 137 (1993)
Abstract
A Fourier transform method for obtaining mode-to-mode rate coefficients for intramolecular vibrational energy transfer is described and applied to the ethynyl radical. The method involves Fourier transforms of the time variation of a local-mode bond energy for an ensemble of trajectories. The mode-to-mode energy transfer produces fluctuations in the bond energy that result in spectral bands at frequencies corresponding to the energy transfer rate coefficients. The results are in good accord with total relaxation rates extracted from plots of the C-H local-mode energy.