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Some difficulties in the application of the concept of density of states
Authors:Rowland J Hayward  Bryan R Henry
Institution:Department of Chemistry, University of Manitoba, Winnipeg, Canada R3T 2N2
Abstract:The problem of defining N(E), the density of states, for molecular systems is discussed. It is shown that a numeric evaluation of N(E) is often only approximate, even for continuous data, and is not well defined for quantized systems. The application of the concept of density of states is discussed, particularly with regard to the RRKM theory of unimolecular reactions. The sum of states, W(E), and density of states curves are evaluated for several harmonic and anharmonic model systems and the results discussed in order to illustrate the foregoing considerations.
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