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PartionFunction in Reactive Ensemble

Started by Junran Lu, November 05, 2018, 08:49:44 AM

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Junran Lu

Hi, David Professor:

In the advance examples, Reactive ensemble is introduced in example 6. For each component, the partionfunction was set to different values based on the kind of reactants and products. Is there any principles to set up the partionfunction of reactants and products?

Thanks very much!
Looking forward to your reply!

David Dubbeldam

In the literature and articles on "Reactive ensemble" the authors usually cite articles that describe how to compute these (either using QM calculations or using experimental date tables).

Junran Lu

Prof. Dubbeldam,

Thank you very much for the answer.  :)