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The Journal of Physical Chemistry, 44(98), p. 11459-11464

DOI: 10.1021/j100095a032

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An Efficient Procedure for Evaluating the Number of Available States within a Variably Defined Reaction Coordinate Framework

Journal article published in 1994 by Stephen J. Klippenstein ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

An efficient procedure for evaluating the energy E and total angular momentum J resolved number of available states within a variably defined reaction coordinate framework is presented. The basis for this procedure involves the formal integration over a radial coordinate and its conjugate momentum and also the three Cartesian components of the total angular momentum. Implementation of this procedure for a model of the dissociation of NCNO provides a dramatic increase in efficiency over our previous algorithm. In particular, the new algorithm is found to be 1-2 orders of magnitude more efficient for the low J values of importance in molecular beam based photodissociation studies. Furthermore, this algorithm directly provides an estimate for the J = 0 number of states, a case which had presented certain difficulties for our previous algorithm.