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A spectral analysis method of obtaining molecular spectra from classical trajectories

Noid, D. W. and Koszykowski, M. L. and Marcus, R. A. (1977) A spectral analysis method of obtaining molecular spectra from classical trajectories. Journal of Chemical Physics, 67 (2). pp. 404-408. ISSN 0021-9606. doi:10.1063/1.434901.

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Vibrational classical trajectories of anharmonic molecules are used here to obtain the classical vibrational autocorrelation function and, via a Fourier transform, the power (or infrared) spectrum of the dynamical variables. In the vibrationally quasiperiodic regime the spectrum consists of sharp lines, for any given initial amplitude. The initial amplitudes are chosen semiclassically. The spectral lines are compared with quantum mechanical calculations for systems with two and three coordinates, with excellent agreement. The method is also useful for obtaining a classical spectrum in the ergodic regime; the spectral lines are then ''broad'' rather than narrow. The method can be used in the analysis of trajectories for unimolecular reactions, infrared multiphoton dissociations, and for obtaining molecular spectra from force fields. The spectral analysis itself has implications for the theory of unimolecular reactions.

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Marcus, R. A.0000-0001-6547-1469
Additional Information:Copyright © 1977 American Institute of Physics. Received 30 March 1977. We are pleased to acknowledge support of the present research by a grant from the National Science Foundation and by the award of a University of Illinois Fellowship (M.L.K.).
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Deposited On:12 Aug 2008 17:33
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