Some difficulties in the application of the concept of density of states |
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Authors: | Rowland J. Hayward Bryan R. Henry |
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Affiliation: | Department of Chemistry, University of Manitoba, Winnipeg, Canada R3T 2N2 |
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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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