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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0012-F403-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-E58A-A
Genre: Journal Article

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 Creators:
Schwarzer, D.1, Author              
Teubner, M.2, Author              
Affiliations:
1Research Group of Reaction Dynamics, MPI for biophysical chemistry, Max Planck Society, ou_578601              
2Department of Spectroscopy and Photochemical Kinetics, MPI for biophysical chemistry, Max Planck Society, ou_578624              

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 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.

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Language(s): eng - English
 Dates: 2002-04-01
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 17140
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Title: Journal of Chemical Physics
Source Genre: Journal
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Pages: - Volume / Issue: 116 (13) Sequence Number: - Start / End Page: 5680 - 5693 Identifier: -