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Methods tor Plotting Trajectories tor Triatomic Molecules and Visualizing the Caustics

Nold, D. W. and Wardlaw, D. M. and Koszykowski, M. L. and Marcus, R. A. (1983) Methods tor Plotting Trajectories tor Triatomic Molecules and Visualizing the Caustics. Journal of Physical Chemistry, 87 (15). pp. 2733-2738. ISSN 0022-3654. doi:10.1021/j100238a011.

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A simple and efficient computational method is introduced for visualizing the structure of three-dimensional classical trajectories. Examples are presented for Hamiltonians with incommensurate frequencies, as well as with 1:1 and 2:1 resonances. Results are also presented for several states of OCS, one of which shows an accidental 4:1 resonance. Implications of this method for path integral quantization and perturbation methods are discussed.

Item Type:Article
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Marcus, R. A.0000-0001-6547-1469
Additional Information:© 1983 American Chemical Society. Received: January 3, 1983. We are pleased to acknowledge the support of the present research by the U.S. Department of Energy under Contract W-7405-eng-26 with the Union Carbide Corporation (at Oak Ridge) and by a grant from the National Science Foundation (at the California Institute of Technology). D.W.N. is also indebted to Mr. M. A. Bell at Oak Ridge National Laboratory for helpful discussions on the use of the DISPLA plotting package.
Funding AgencyGrant Number
Department of Energy (DOE)W-7405-eng-26
National Science and Engineering Council of Canada (NSERC)UNSPECIFIED
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Caltech Author Amos Noyes Laboratory of Chemical Physics6769
Issue or Number:15
Record Number:CaltechAUTHORS:20150624-090603005
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Official Citation:Methods for plotting trajectories for triatomic molecules and visualizing the caustics D. W. Noid, D. M. Wardlaw, M. L. Koszykowski, and R. A. Marcus The Journal of Physical Chemistry 1983 87 (15), 2733-2738 DOI: 10.1021/j100238a011
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58575
Deposited By: Tony Diaz
Deposited On:24 Jun 2015 16:20
Last Modified:10 Nov 2021 22:07

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