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Iteratively determined effective Hamiltonians for the adiabatically reduced coupled equations approach to intramolecular dynamics calculations

Klippenstein, Stephen J. and Voth, Gregory A. and Marcus, R. A. (1986) Iteratively determined effective Hamiltonians for the adiabatically reduced coupled equations approach to intramolecular dynamics calculations. Journal of Chemical Physics, 85 (9). pp. 5019-5026. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:KLIjcp86b

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Abstract

An iterative procedure is proposed for determining increasingly accurate effective Hamiltonians for use in the adiabatically reduced coupled equations approach to intramolecular dynamics calculations [J. Chem. Phys. 84, 2254 (1986)]. The relationships between this iterative determination of the effective Hamiltonian, which is based on an adiabatic approximation, and some other partitioning methods for determining an effective Hamiltonian are discussed. The present iterative procedure provides accurate agreement with the exact dynamics for the two specific model systems studied.


Item Type:Article
Additional Information:Copyright © 1986 American Institute of Physics. Received 20 June 1986; accepted 22 July 1986. It is a pleasure to acknowledge support of this research by the National Science Foundation. SJK gratefully acknowledges the support of a Natural Sciences and Engineering Research Council of Canada Postgraduate Scholarship, 1984-1986. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7434.
Subject Keywords:ITERATIVE METHODS, ADIABATIC APPROXIMATION, HAMILTONIAN FUNCTION, POLYATOMIC MOLECULES, DYNAMICS
Record Number:CaltechAUTHORS:KLIjcp86b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KLIjcp86b
Alternative URL:http://dx.doi.org/10.1063/1.451691
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10294
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:22 Apr 2008
Last Modified:26 Dec 2012 09:58

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