Rigorous quantum rate, unimolecular reaction

RRKM theory represents the state of the art in understanding unimolecular reaction kinetics. However, because of the rigorous treatment of molecular energetics and quantum mechanics, it requires rather sophisticated numerical software to evaluate the rate constant. Computer programs to evaluate RRKM rate expressions are widely available examples are UNIMOL by Gilbert and Smith [143], and a program by Hase and Bunker [166]. 

Vibrational predissociation (VP) of a van der Waals triatomic complex A..BC is an example of a unimolecular reaction the rate of which is controlled by the intramolecular vibrational energy redistribution (TVR) [1]. Within a rigorous quantum mechanical approach, the VP dynamics is completely characterized by the complex-valued energies E = - /T / 2 that lie above the dissociation threshold of A..BC into an atom A and... 

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