On the 'direct' calculation of thermal rate constants. II. The flux-flux autocorrelation

Thompson, Ward H.; Miller, William H.
January 1997
Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p142
Academic Journal
Presents a method for obtaining the thermal rate constant of a bimolecular chemical reaction directly from the time integral of the flux-flux autocorrelation function. Evaluation of the quantum mechanical trace involved in calculating by taking advantage of the low rank of the Bolzmannized flux operator.


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