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Vibrational energy relaxation in classical fluids. I. High- frequency spectra in gases

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Schwarzer,  D.
Research Group of Reaction Dynamics, MPI for biophysical chemistry, Max Planck Society;

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Teubner,  M.
Department of Spectroscopy and Photochemical Kinetics, MPI for biophysical chemistry, Max Planck Society;

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Schwarzer, D., & Teubner, M. (2002). Vibrational energy relaxation in classical fluids. I. High- frequency spectra in gases. Journal of Chemical Physics, 116(13), 5680-5693.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0012-F403-2
Abstract
We study high-frequency spectra of classical gases interacting via Lennard-Jones and similar potentials with applications to the problem of vibrational energy relaxation. We derive expressions for the spectra which are asymptotically exact at high frequencies and compare these with classical trajectory and molecular dynamics simulations. Trajectory calculations are in quantitative agreement with the theory, but conventional NVE molecular dynamics simulations are qualitatively in error at high frequencies due to insufficient simulation time. (C) 2002 American Institute of Physics.