Tamiki Komatsuzaki

REGULARITY IN CHAOTIC REACTION PATHS. I. AR6

We scrutinize the saddle crossings of a simple cluster of six atoms to show (a) that it is possible to choose a coordinate system in which the transmission coefficient for the classical reaction path is unity at all energies up to a moderately high energy, above which the transition state is chaotic; (b) that at energies just more than sufficient to allow passage across the saddle, all or almost all the degrees of freedom of the system are essentially regular in the region of the transition state; and (c) that the degree of freedom associated with the reaction coordinate remains essentially regular through the region of the transition state, even to moderately high energies. Microcanonical molecular dynamics simulation of Ar6 bound by pairwise Lennard-Jones potentials reveals the mechanics of passage. We use Lie canonical perturbation theory to construct the nonlinear transformation to a hyperbolic coordinate system which reveals these regularities. This transform “rotates away” the recrossings and nonreg...

Erratum: “Regularity in chaotic reaction paths. I. Ar6” [J. Chem. Phys. 110, 9160 (1999)]

Present address: Department of Earth and Planetary Sciences, Faculty ofScience, Kobe University, Nada, Kobe 657-8501, Japan.JOURNAL OF CHEMICAL PHYSICS VOLUME 116, NUMBER 2 8 JANUARY 20020021-9606/2002/116(2)/862/1/

A coarse graining method to extract cooperative modes of water molecules (Special Issue on New Challenges in Complex Systems Science)

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