What are the key steps to calculate a rate coefficient for a barrierless reaction using Phase Space Theory (PST) ?

24 December 2024 0 2K Report

Hello,

I am trying to determine rate coefficients for a reaction using Phase Space Theory (PST), but I need clarity on how to apply this method step-by-step. I would appreciate detailed insights into the method's application. Specifically:

What are the key steps to calculate a rate coefficient using PST?

If possible, could anyone provide an example, such as calculating the rate coefficient for a simple barrierless reaction happening in ism ?

Additionally, how are key parameters determined or approximated in this context?

Any guidance, relevant references, or suggestions for computational tools/software for such calculations would be highly appreciated.

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