title: Communication: an existence test for dividing surfaces without recrossing.
abstract: The claim that Grote-Hynes theory (GHT), when it provides accurate rates, is equivalent to multidimensional variational transition state theory (VTST) has been debated for decades with convincing arguments on both sides. For the two theories to be equivalent a perfect dividing surface with no recrossing must exist. We describe an easily implemented test employing deterministic microcanonical (NVE) trajectories which can identify situations where no perfect dividing surface exists and thereby potentially falsify the claim of equivalence. We use this test to reach data-supported conclusions about the relationship between GHT and VTST.
authors: Department of Chemical Engineering, University of California, Santa Barbara, California 93106, USA.
authors: Ryan Gotchy
authors: RG
authors: Mullen
authors: Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA.
authors: Joan-Emma
authors: JE
authors: Shea
authors: Department of Chemical Engineering, University of California, Santa Barbara, California 93106, USA.
authors: Baron
authors: B
authors: Peters