Abstract
The reactive flux correlation function provides a ‘‘direct’’ way to express the rate costant for a chemical reaction. i.e., it avoids having to solve first the complete state‐to‐state reactive scattering problem (and then discard the state‐to‐state information). If the reaction dynamics is ‘‘direct’’, only the short time (of order ℏβ) quantum dynamics is necessary to determine the rate. Longer time (t≫ℏβ) dynamics is required if the dynamics is not ‘‘direct’’, and a new methodology is described for the Monte Carlo evaluation of real time path integrals for time up to two orders of magnitude longer than ℏβ/2.
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