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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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.
|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|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||22 Apr 2008|
|Last Modified:||26 Dec 2012 09:58|
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