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On the use of exact state counting methods in RRKM rate calculations

✍ Scribed by Stephen E. Stein; B.S. Rabinovitch

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
494 KB
Volume
49
Category
Article
ISSN
0009-2614

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✦ Synopsis

The use of direct counts of molecular energy level degeneracies, P(Ej, at internal energy, E, in RRKM unimolecular reaction rate calculations is clarified. Highly accurate densities of states for use in practical rate calculations can be obtained by utilizing an energy level "grain" size of 1-S cm-' and by suitable averaging of P(E) over small energy intervals. An easi- ly programmed algorithm for rounding energy levels to multiples of this "grain" size is given and applied to sum and density calculations.

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