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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. http://resolver.caltech.edu/CaltechAUTHORS:NOIjcp77a

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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.434901DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/67/404/1PublisherUNSPECIFIED
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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Funding AgencyGrant Number
National Science FoundationUNSPECIFIED
University of Illinois FellowshipUNSPECIFIED
Record Number:CaltechAUTHORS:NOIjcp77a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:NOIjcp77a
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ID Code:11398
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Deposited On:12 Aug 2008 17:33
Last Modified:26 Dec 2012 10:13

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